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Pharmaceutical Powder X-ray Diffraction Symposium
PPXRD Symposium Scientific Organizing Committee
Dr. John Faber, ICDD
Dr. Ron Jenkins, ICDD
Dr. Raj Suryanarayanan, University of Minnesota
Dr. Marek Zakrzewski, Rhone-Poulenc Rorer
Dr. Peter Varlashkin, Glaxo Wellcome, Inc.
Mr. Chris Kidd, Glaxo Wellcome, Inc.
Terry Maguire, ICDD
The Pharmaceutical Powder X-ray Diffraction Symposium targeted the special issues and
techniques of X-ray diffraction relating to the pharmaceutical fields and was held at
the International Centre for Diffraction Data Headquarters, 12 Campus Blvd., Newtown
Square, PA 19073, U.S.A. The pages relating to the
PPXRD Symposium are held here for archival purposes. For more information contact Terry Maguire at ICDD.
Phone: +1-610-325-9810, Fax +1-610-325-9823, E-mail maguire@icdd.com.
PROGRAM:
Monday
Tuesday
Wednesday
Poster Sessions
Structural Determination Workshop
Special Events
Exhibitor Information
See/Download the PPXRD Program in Adobe PDF form
SCHOOLS:
An optional one-day school on Structure Determination from
Powder X-ray Patterns will be held on September 30th.
SPONSORS:
Corporations and manufacturers are invited to sponsor a social function during the
symposium. For more information contact Terry Maguire at ICDD.
Phone: +1-610-325-9810, Fax +1-610-325-9823, E-mail maguire@icdd.com.
ACCOMMODATIONS:
The PPXRD Symposium will be held at the ICDD Headquarters at 12 Campus Boulevard, Newtown
Square, PA 19073, U.S.A. The Sheraton Great Valley, located at 707 East Lancaster Pike,
Frazer, PA 19355, U.S.A., is the designated host hotel for the PPXRD Symposium.
Tel: 610-524-5500, Fax: 610-594-8060.
A block of rooms is reserved for Symposium guests for the nights of
26-29 September 1999. Rates are 123.00 $US for a standard room, plus 6% tax. An upgraded
room on the Executive Level is 143.00 $US, plus 6% tax. Reservations must be made by 1
September 1999. Please mention PPXRD when you make your reservation. Check-in time is 4:00
p.m., and checkout is 12:00 noon. You must advise the hotel at least 24 hours in advance
of a cancellation to avoid a charge of one night’s room and tax.
All guest rooms offer the following amenities: coffee maker, hair
dryer, iron & ironing board, work desk, two telephones, voice mail, computer access,
nightly turndown service, and a daily newspaper delivered to your room. The Executive
Level features upgraded room amenities (such as a bathrobe), use of the club lounge and
complimentary wine and hors d’oeuvres in the evenings, and a continental breakfast in
the mornings. The indoor swimming pool is open daily until 9:00 p.m., and the exercise
facility is open 24 hours. The Sheraton offers same day dry cleaning, a self-serve guest
laundry, safe deposit boxes, a gift shop, and complimentary local transportation (upon
availability).
TRANSPORTATION:
During the Symposium and Workshop, the Sheraton will provide transportation to the ICDD
each morning and return transportation to the Sheraton at the conclusion of each
day’s session.
Ground Transportation from Philadelphia Airport to Sheraton Great
Valley:
Paoli Airport Limousine: 23.00 $US per person each way; no reservation necessary; leaves
15 minutes after the hour until 10:15 p.m. Dial 11 from the Ground Transportation counter,
located in the Baggage Claim area of the airport, or call 610-647-5466 from outside the
airport.
Super Shuttle: 29.00 $US for one passenger, 11.00 $US each additional
passenger; no reservation required; leaves frequently. Dial 43 from the Ground
Transportation counter, located in the Baggage Claim area of the airport, or call
800-258-3826 from outside the airport.
Taxi: Available outside the Baggage Claim area. Fares are not regulated and vary widely
with each driver. This mode of transportation is not recommended unless traveling
to
Center City Philadelphia.
DIRECTIONS:
Directions to ICDD from Philadelphia International Airport
Take Airport Exit towards Delaware, merging onto I-95 South. Follow I-95 South for 5 miles
to Exit 7 (I-476 North.) Follow I-476 North for 9 miles, and at Exit 4 turn left onto
Route 3. Follow Route 3 for 4 miles, turning left onto Campus Boulevard at the traffic
light, into the Newtown Square Corporate Campus. The ICDD is on the right at 12 Campus
Boulevard.
Directions to ICDD from Sheraton Great Valley Hotel
Take 202 South to the Route 3 East (Newtown Square) exit. Follow Route 3 east for
approximately 8.5 miles. Turn right (at traffic light) into the Newtown Square Corporate
Campus on Campus Boulevard. ICDD is located on right at 12 Campus Boulevard.
Directions to Sheraton Great Valley Hotel from Philadelphia International Airport
Take I-95 South approximately 5 miles to Route 322 West. Take 322 West approximately 5
miles, turn left onto Route 1 South. Follow Route 1 South for ½ mile and turn right onto
202 North. Take Route 202 North 12 miles to Route 30 East (Frazer Exit). Turn right at end
of ramp onto Route 30 East. Sheraton Great Valley will be on your left. Caution: Routes
202/322 separate just past the Holiday Inn. Make sure to go right. Also, do not take Route
30 West Exit which comes before the Route 30 East Frazer Exit.
Directions to Sheraton Great Valley Hotel from:
North - NJ Turnpike South to PA Turnpike West. Take Exit 24 from Turnpike to 202 South 12
miles to Route 30 Exit. Hotel is on left ½ mile.
South - Take I-95 North to Wilmington/West Chester 202-North Exit. Continue on 202
North to Route 30 Exit. Turn right off exit. Hotel is on immediate left.
East - From PA Turnpike West take Exit 24. Then take Route 202 South 12 miles to Route
30 East. Hotel is on left ½ mile.
West - From PA Turnpike East, take Exit 23 to 100 South. Take 100 South 4 miles to
Route 30 East. Hotel is on left 2 miles.
SEE MAP OF AREA
ATTIRE:
Attire is informal for most activities.
CLIMATE:
Average range of temperatures is 55 to 75º F.
TRAVEL:
The official travel agency for the Symposium is Kitty Ward Travel. For assistance contact
Maureen Ward at 1-800-752-3718.
For the latest conference information, call Terry Maguire,
Corporate Secretary, at ICDD, Phone: +1-610-325-9810, Fax +1-610-325-9823, E-mail maguire@icdd.com.
See/Download the PPXRD Brochure in Adobe PDF form
See/Download the PPXRD Program in Adobe PDF form
Symposium Program
Monday
Morning |
27 September
1999
Acquisition and Use of X-ray Powder Diffraction Data
Chris Kidd, Chair |
| 8:30- 9:00 |
Welcoming Remarks & Introductions
R. Jenkins, International Centre for Diffraction Data, Newtown Square, PA |
| 9:00- 9:45 |
The Role of XRPD in the Characterization
of Pharmaceutical Materials – Invited
J. Bernstein, Ben-Gurion University of the Negev, Beer Sheva, Israel |
| 9:45-10:30 |
On the Obtaining of High Quality
Experimental Data with Pharmaceutical Specimens – Invited
R. Jenkins, International Centre for Diffraction Data, Newtown Square, PA |
| 10:30-11:00 |
Break |
| 11:00-11:45 |
The Effect of Different Preparations of
XRD Specimens on the Quality of the Diffraction Data – Invited
D. K. Smith, Emeritus, The Pennsylvania State University, University Park, PA |
| 11:45-12:30 |
Investigation of Reactions in
Pharmaceutical Solids by Temperature and Humidity Controlled XRD – Invited
S. Rastogi, R. Suryanarayanan, University of Minnesota, Minneapolis, MN, and M.
Zakrzewski, Philips Analytical X-ray, The Netherlands. Present address: Rhône-Poulenc
Rorer, Collegeville, PA |
| 12:30-1:30 |
Lunch |
| Afternoon |
Polymorph Characterization by XRPD
Peter Varlashkin, Chair |
| 1:30-1:55 |
Rapid Screening of Polymorphs by
Diffraction Methods
C. Lehmann, Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany |
| 1:55-2:20 |
Characterization of Multiple Polymorphs /
Pseudomorphs of a Developmental Pharmaceutical Using Thermal and X-ray Powder Diffraction
Methods
R. Newman, D. Miller, Dow Chemical U.S.A., Midland, MI |
| 2:20-2:45 |
Characterization and Interconversion of
the Polymorphs of an IP Receptor Antagonist
Z. Chen, J. Lang, Roche Carolina Inc., Florence, SC |
| 2:45-3:15 |
Break |
| 3:15-3:40 |
Polymorph Determination of GP IIB/IIIA
Antagonist, Roxifiban, Using a Combination of Electron Diffraction and Synchrotron X-ray
Powder Diffraction Techniques
Z. Li, R. Harlow, C. Foris, DuPont Company, Central Research & Development,
Wilmington, DE, and
H. Li, P. Ma, R. Vickery, M. Maurin, DuPont Pharmaceuticals Company, Wilmington, DE |
| 3:40-4:05 |
Quantitation of Two Polymorphic Forms
Using Rietveld Analysis, Synchrotron X-ray Powder Diffraction, and Traditional X-ray
Powder Diffraction
A. Newman, M. Andres, G. Stahly, A. Thomas, Solid State Chemical Information, Inc., West
Lafayette, IN, and P. Stephens, State University of New York, Stony Brook, NY |
| 4:05-4:30 |
Powder X-ray Diffraction Methods to Find
Various Hydrates of a Drug Substance
M. Davidovich, J. Gougoutas, J. DiMarco, R. Mueller, I. Vitez, Bristol-Myers Squibb
Pharmaceutical Research Institute, New Brunswick, NJ, and A. Newman, Solid State Chemical
Information, Inc., West Lafayette, IN |
Tuesday
Morning |
28 September
1999
Indexing, Structure Determination, and Molecular Modeling
Marek Zakrzewski, Chair |
| 8:10- 8:55 |
Dealing with Materials that Contain
Crystalline and Amorphous Constituents – Invited
J. Faber, International Centre for Diffraction Data, Newtown Square, PA |
| 8:55- 9:40 |
Molecular Structures from Powders: Global
Rietveld Analysis – Invited
B. David, Rutherford Appleton Laboratory, Oxon, United Kingdom |
| 9:40-10:00 |
Break |
| 10:00-10:45 |
Terepthalate Salts. Salts of Monopositive
Cations – Invited
J. Kaduk, BP Amoco PLC, Naperville, IL |
| 10:45-11:30 |
Application of Structure Solution from
Powder Patterns – Invited
G. Stephenson, Eli Lilly and Company, Fishers, IN |
| 11:30-11:55 |
30 Years of Rietveld Analysis: The Next
Generation
A. Kern, A. Coelho, Bruker-AXS GmbH, Karlsruhe, Germany |
| 11:55-12:20 |
Powder Solve - A New Method for Crystal
Structure Determination from Powder Data
M. Wahle, G. Engel, S. Wilke, F. Leusen, Molecular Simulations Inc., San Diego, CA |
| 12:20-12:45 |
Solution of Flexible Molecular Structures
from Powder Diffraction Data Using Simulated Annealing
Y. Andreev, P. Bruce, University of St. Andrews, Fife, Scotland |
| 12:45-1:45 |
Lunch |
| Afternoon |
Marek Zakrzewski, Chair |
| 1:45-2:30 |
Polymorphs and Salt Forms of
Pharmaceuticals Solved from Powder Diffraction Data – Invited
K. Shankland, Rutherford Appleton Laboratory, Oxon, United Kingdom |
| 2:30-2:55 |
A Systematic Search Strategy for
Structure Determination from X-ray Powder Diffraction Data: Application to Anhydrous
Theophylline
E.D.L. Smith, R. Hammond, K. Roberts, Heriot-Watt University, Edinburgh, United Kingdom,
and
J. Cherryman, Zeneca Specialties Research Centre, Manchester, United Kingdom |
| 2:55-3:20 |
Do Microcrystal Diffraction Facilities
Make Structure Solution from Powder Diffraction Data Obsolete?
C. Frampton, Roche Discovery Welwyn, Hertfordshire, United Kingdom |
| 3:20-3:40 |
Break |
| 3:40-4:25 |
Application of Synchrotron Radiation to
Problems in the Pharmaceutical Sciences – Invited
P. Stephens, State University of New York, Stony Brook, NY |
| 4:25-5:10 |
Powder Diffraction from Biological
Macromolecules Using Synchrotron Radiation – Invited
F. Rotella, Argonne National Laboratory, Argonne, IL |
Wednesday
Morning |
29 September
1999
Preformulation, Formulation, Regulatory & Patent Issues
John Faber, Chair |
| 8:30-9:15 |
New Methods for PercentAGE Crystallinity
Determination – Invited
S. Bates, Kratos Analytical, Chestnut Ridge, NY |
| 9:15-10:00 |
Applications of X-ray Powder
Diffractometry in Preformulation and Formulation – Invited
R. Suryanarayanan, University of Minnesota, Minneapolis, MN |
| 10:00-10:30 |
Break |
| 10:30-11:15 |
The Impact of Polymorphism on Drug
Development: A Regulator’s Viewpoint – Invited
W. DeCamp, Food and Drug Administration, Rockville, MD |
| 11:15-12:00 |
XRD Data and Patents – Invited
G. Geist, US Patent & Trademark Office, Washington, DC |
| 12:00-1:00 |
Lunch |
| Afternoon |
Ron Jenkins, Chair |
| 1:00-1:45 |
PPXRD: Swear by Your Results, Not at Them
– Invited
S. Tarling, Birkbeck College, London, United Kingdom |
| 1:45-2:30 |
The Role of the Organic Powder
Diffraction File in the Provision of Pharmaceutical Data – Invited
J. Faber, R. Jenkins, R. Snyder, International Centre for Diffraction Data, Newtown
Square, PA |
| 2:30-3:15 |
XRPD Patents in Litigation – Invited
S. Lee, Kenyon & Kenyon, New York, NY |
| 3:15-3:35 |
Break |
| 3:35-4:15 |
Question and Answer Session |
| 4:15-4:45 |
Future Topics and Wrap-up: Chris
Kidd, Chair |
Poster Session
Sheraton Great Valley, Regency Ballroom
Monday, 27 September 1999
5:30 - 9:00 p.m. |
Environmentally-Controlled Sample Stage for
Scintag’s Six-Position XRD Sample Changer
C. Buckner, C. Kidd, S. Long, P. Varlashkin, J. Zhu, Glaxo Wellcome, Inc., Research
Triangle Park, NC |
Pitfalls in the Availability of Multiple PDF Entries
R. Jenkins, International Centre for Diffraction Data, Newtown Square, PA |
Powder Diffraction at a Synchrotron Source
A. Mehta, J. Arthur, Stanford Synchrotron Radiation Laboratory, Stanford, CA |
Traditional Equipment for the Measurement of Powder
Patterns
R. Jenkins, International Centre for Diffraction Data, Newtown Square, PA |
Non-Traditional Equipment for the Measurement of
Powder Patterns
J. Faber, International Centre for Diffraction Data, Newtown Square, PA |
The ICDD Grant-In-Aid Program
T. Kahmer, R. Jenkins, International Centre for Diffraction Data, Newtown Square, PA |
Crystal Structures of Small Organic Monomers
J. Kaduk, BP Amoco PLC, Naperville, IL |
Structural Determination of Sodium Phenoxyacetic Acid
Hydrate
J. Evans, K. Roberts, G. White, G. Rosair, Heriot-Watt University, Edinburgh, Scotland,
and A. Kapitan, A. H. MARKS Ltd., West Yorkshire, England |
Powder XRD in the Pharmaceutical Industry - An
Overview
S. Robie, Scintag, Inc., Cupertino, CA |
Review of Widely Used Indexing Techniques
P. Stephens, State University of New York, Stony Brook, NY |
X-ray Powder Diffractometry and Other Methods to
Establish the Pharmaceutical Quality of Generic Drug Raw Materials Available in South
Africa
M. De Villiers, W. Liebenberg, E. Swanepoel, E. Van Tonder, T. Dekker, Potchefstroom
University for CHE, Potchefstroom, South Africa |
Structure
Determination Workshop
ICDD Headquarters
Thursday, 30 September 1999
9:00 a.m. – 4:00 p.m. |
| Lecturers Include: John Faber, ICDD, Jason Hanko, Molecular Simulations, Inc., James
Kaduk, BP-Amoco PLC, Steve Maginn, Cambridge Crystallographic Data Centre, Frank Rotella,
Argonne National Laboratory, Peter Stephens, State University of New York at Stony Brook,
Mark Wahle, Molecular Simulations, Inc. The Structure Determination Workshop is oriented
to the elucidation of pharmaceutical materials. The workshop will be hands-on with the use
of Cerius2 (Molecular Simulations, Inc.). In addition to display and the determination of
molecular structures, current plans are to use the new simulated annealing Monte Carlo
module called Powder Solve. Do’s and Don’ts for solutions to problems will be
discussed. |
Special Events
Sheraton Great Valley, Regency Ballroom
Monday, 27 September 1999 |
| 5:30-9:00 p.m. |
|
Manufacturers’ Exhibit and Poster Session |
| 6:00-8:00 p.m. |
|
Reception – Sponsored by Bruker AXS,
Inc.
Two hour social with carving station, hot and cold hors d’oeuvres, trays of cheese,
vegetables and fruits, wine, beer and sodas.
Held in conjunction with Exhibit and Poster Session. |
| Exhibitor Information
Exhibits will be located in the Regency Ballroom on the Ground Floor of the Sheraton
Great Valley on Monday, 27 September from 5:30-9:00 p.m. The following is a list of
exhibitors registered to date: |
Bruker AXS,
Inc
Cambridge Crystallographic Data
Centre (CCDC)
INEL, Inc.
International Centre for
Diffraction Data (ICDD)
Kratos Analytical,
Inc.
LND, Inc.
Molecular Simulations,
Inc.
Philips
Analytical B.V.
Rigaku/USA, Inc
Scintag, Inc.
Solid-State
Chemical/Pharmaceutical Information, Inc. (SSCI)
SPEX CertiPrep,
Inc. |
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