Crystallography Open Database

Information card for entry 1519111

1519110 << 1519111 >> 1519112

Preview

Coordinates	1519111.cif
External links	PubChem

Structure parameters

Formula	C18 H24 O2
Calculated formula	C18 H24 O2
SMILES	[C@@H]12[C@H](CC[C@]3([C@H]1CCC3=O)C)[C@@H]1C(=CC(=O)CC1)CC2
Title of publication	19-nor-4-androstene-3,17-dione
Authors of publication	Wood, Kenneth J; Fronckowiak, M; Duax, William L; Hursthouse, Michael B.; Lamond, Steven J.; Surplice, Luke
Journal of publication	Crystal Structure Report Archive
Year of publication	1987
Pages of publication	1231
a	7.2921 ± 0.0015 Å
b	8.0475 ± 0.0016 Å
c	26.378 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1547.9 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
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	0.1015
Residual factor for significantly intense reflections	0.0967
Weighted residual factors for significantly intense reflections	0.4215
Weighted residual factors for all reflections included in the refinement	0.4262
Goodness-of-fit parameter for all reflections included in the refinement	2.266
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519111.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519111.cif
135413	2015-04-29	cif/ Adding structures of 1519111 via cif-deposit CGI script.	1519111.cif