[cis,cis]-Ceratospongamide monohydrate
[cis,cis]-Ceratospongamide monohydrate


Reference: Doi, M. and Asano, A.
cis,cis-Ceratospongamide monohydrate.
Copyright © International Union of Crystallography
Acta Cryst. E58, o834-o836

Surface was calculated by MSMS and the figure was drawn by Raster3D.

X-Ray Data Summary

formulaC41 H49 N7 O6 S, (H2 O)
weight785.95lambda (A)0.71073
symmetrymonoclinictemp (K) 100
space groupP21
Cell Crystal
a (Ang) 12.037(3)  description needle
b (Ang) 13.239(3) colour colorless
c (Ang) 14.158(3) size (mm3) 0.45x0.025x0.025
alpha (deg) 90.0 Dx (g/ml) 1.264
beta (deg)113.728(4)F(000) 836
gamma (deg) 90.0 mu (mm-1) 0.136
V (Ang^3) 2065.5(8)
Z 2
Refinement Diffrn measurement
Flack 0.00(10) device typeBruker SMART APEX CCD
parameters 513 decay 0.13
restraints 1 reflections(meas)13044
R_factor_all 0.1070R(int) 0.0499
R_factor_gt 0.0564reflections(merged) 8394
wR_factor_ref0.1410reflections > 2sigma(I) 5679
wR_factor_gt 0.1159Structure
shift/su_max 0.003solution SHELXD
shift/su_mean 0.004 refinement SHELXL-97

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Date: Jul. 2002