Crystallography Open Database

Information card for entry 2022421

2022420 << 2022421 >> 2022422

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Structure parameters

Common name	Androstane Form II Pure
Chemical name	5α,14α-Androstane
Formula	C19 H32
Calculated formula	C19 H32
SMILES	C1CCC[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1)C
Title of publication	Two crystallographic forms and the absolute structure of 5α,14α-androstane
Authors of publication	Crittenden, Christopher M.; DiPasquale, Antonio G.
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	9
a	7.1465 ± 0.0001 Å
b	22.2064 ± 0.0001 Å
c	30.0679 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	4771.72 ± 0.07 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	2
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	0.0305
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
268157 (current)	2021-08-21	cif/ hkl/ Adding structures of 2022419, 2022420, 2022421 via cif-deposit CGI script.	2022421.cif 2022421.hkl