Information card for entry 7156141

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 ų
• 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 Fobs: No