Information card for entry 2014155
Chemical name
3β-acetoxy-17-methyl-17-oxo-16,17-seco-5-androstene-16-carbonitrile
Formula
C22 H31 N O3
Calculated formula
C22 H31 N O3
SMILES
C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@@]([C@H]3CC#N)(C(=O)C)C)OC(=O)C
Title of publication
Structure‒activity relationships in 4- and 5-androstene: 3β-acetoxy-17-methyl-17-oxo-16,17-seco-5-androstene-16-carbonitrile and 17-methyl-3,17-dioxo-16,17-seco-4-androstene-16-carbonitrile
Authors of publication
Lazar, Dušan; Klisurić, Olivera; Stanković, Slobodanka; Penov-Gaši, Katarina; Djurendić, Evgenija; Kovačević, Radmila
Journal of publication
Acta Crystallographica Section C
Year of publication
2004
Journal volume
60
Journal issue
9
Pages of publication
o671 - o673
a
5.946 ± 0.002 Å
b
16.12 ± 0.002 Å
c
20.746 ± 0.003 Å
α
90°
β
90°
γ
90°
Cell volume
1988.5 ± 0.8 Å3
Cell temperature
293 ± 2 K
Ambient diffraction temperature
293 ± 2 K
Number of distinct elements
4
Space group number
19
Hermann-Mauguin space group symbol
P 21 21 21
Hall space group symbol
P 2ac 2ab
Residual factor for all reflections
0.0774
Residual factor for significantly intense reflections
0.0401
Weighted residual factors for significantly intense reflections
0.1096
Weighted residual factors for all reflections included in the refinement
0.1358
Goodness-of-fit parameter for all reflections included in the refinement
0.987
Diffraction radiation wavelength
1.5418 Å
Diffraction radiation type
CuKα
Has coordinates
Yes
Has disorder
No
Has Fobs
Yes
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The link is:
https://www.crystallography.net/2014155.html