Crystallography Open Database

Information card for entry 2022419

2022418 << 2022419 >> 2022420

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Structure parameters

Common name	Form I
Chemical name	5α,14α-Androstane, Form I
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	7.4417 ± 0.0001 Å
b	9.8831 ± 0.0001 Å
c	43.0002 ± 0.0006 Å
α	90°
β	92.742 ± 0.001°
γ	90°
Cell volume	3158.92 ± 0.07 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	2
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	2022419.cif 2022419.hkl