Crystallography Open Database

Information card for entry 1551654

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Structure parameters

Formula	C26 H43 N O4
Calculated formula	C26 H43 N O4
SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)NC2CCCCC2)C)C1)C.O.O
Title of publication	Crystal Structure and Synthesis of N-cyclohexyl-3^\|^beta;-hydroxyandrost-5,16-diene-17-carboxamide dihydrate
Authors of publication	Lopez-LEZAMA, Juan; Soriano-GARCIA, Manuel; Valencia-ISLAS, Norma A.; CABEZA, Marisa
Journal of publication	X-ray Structure Analysis Online
Year of publication	2014
Journal volume	30
Journal issue	0
Pages of publication	59
a	6.0636 ± 0.0004 Å
b	14.2351 ± 0.0009 Å
c	14.6751 ± 0.0008 Å
α	90°
β	101.68 ± 0.002°
γ	90°
Cell volume	1240.47 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1198
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	0.806
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551654.cif
216265	2019-06-20	cif/ Adding structures of 1551654 via cif-deposit CGI script.	1551654.cif