Crystallography Open Database

Information card for entry 7156141

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Structure parameters

Formula	C19 H29 Cl O2
Calculated formula	C19 H29 Cl O2
Title of publication	Synthesis and structural elucidation of a dehydrochloromethyltestosterone metabolite.
Authors of publication	Kratena, Nicolas; Pilz, Sarah M.; Weil, Matthias; Gmeiner, Günter; Enev, Valentin S.; Gärtner, Peter
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	14
Pages of publication	2508 - 2521
a	7.5312 ± 0.0003 Å
b	20.9084 ± 0.0008 Å
c	21.2244 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3342.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0282
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.199
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7156141.cif
230792	2019-11-17	cif/ Updating files of 7156140, 7156141, 7156142, 7156143, 7156144 Original log message: Adding full bibliography for 7156140--7156144.cif.	7156141.cif
206803	2018-03-07	cif/ Adding structures of 7156140, 7156141, 7156142, 7156143, 7156144 via cif-deposit CGI script.	7156141.cif