This page was updated 17^th December 2008 with a pure phase data set

Experimental Data

Click image to access powder diffraction data (.spf format)

Chemical Name

(2S,3aS,7aS)-1-[(S)-N-[(S)-1-Carboxybutyl]alanyl]hexahydro-2- indolinecarboxylic acid

Chemical Formula

C19H32N2O5, C4H11N

Preparation and Instrumentation Parameters

For accurate intensities:

• Stoe StadiP transmission (capillary) Powder Diffractometer
• Cu Kα1 X-ray radiation
• Pre-sample germanium monochromator
• 40kV/30mA generator power
• Linear Position Sensitive Detector 6° 2θ range
• Rotating 0.5mm sample capillary
• Uncrushed, sieved 75μm
• NBS Silicon (111 reflection) calibration
• Data aquisition details:
• Date collected: 17/12/08
• File: ST3389.RAW. Replaces ST1268.RAW
• ×2 ranges from 2 to 30° 2θ and summed
• PSD step: 0.2°
• Count Time: 200 seconds per step
• Binning: 4 channels per point
• Data Step: 0.02°

• Siemens (Bruker) D500 reflection Powder Diffractometer
• Cu Kα1 X-ray radiation
• Pre-sample silicon monochromator
• 40kV/30mA generator power
• Scintillation point counter detector
• Rotating flat silcon wafer sample holder
• Sample pressed onto surface of holder
• Quartz stone 50° 2θ peak calibration
• Data aquisition details:
• Date collected: 16/01/05
• File: D02264.RAW (click to view pattern)
• 5 to 25° 2θ
• Step: 0.02°
• Count Time: 50 seconds per step

These are the most definitive results we have yet obtained and were done so by including high resolution synchrotron radiation data from the ESRF. This is the subject of an ongoing study.

• Indexed using Lzon and Kohl
• Refined lattice parameters by Lebail fit:

	Unit Cell Lengths (Å):		a 12.297(1)	b 32.114(2)	c 6.587(1)
	Unit Cell Angles (°):		α 90	β 90	γ 90
	Unit Cell Volume (Ų):		2601

• Z: 4
• System: Orthorhombic
• Possible Space Group: P2₁2₁2₁

Reference

Patent: WO01/87835