Crystallography Open Database

Information card for entry 7156140

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Structure parameters

Formula	C20 H29 Cl O
Calculated formula	C20 H29 Cl O
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	8.5588 ± 0.0006 Å
b	6.9137 ± 0.0005 Å
c	15.0132 ± 0.0011 Å
α	90°
β	99.591 ± 0.002°
γ	90°
Cell volume	875.96 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0487
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	7156140.cif
230792	2019-11-17	cif/ Updating files of 7156140, 7156141, 7156142, 7156143, 7156144 Original log message: Adding full bibliography for 7156140--7156144.cif.	7156140.cif
206803	2018-03-07	cif/ Adding structures of 7156140, 7156141, 7156142, 7156143, 7156144 via cif-deposit CGI script.	7156140.cif