Information card for entry 2012540

Structure parameters

• Chemical name: 16,16-dimethyl-D-homo-19,B-dinor-8,10-isotestosterone
• Formula: C20 H30 O2
• Calculated formula: C20 H30 O2
• SMILES: O=C1CC[C@H]2C(=C1)C[C@@H]1[C@H]2CC[C@@]2([C@@H]1CC(C)(C)C[C@H]2O)C.O=C1CC[C@@H]2C(=C1)C[C@H]1[C@@H]2CC[C@]2([C@H]1CC(C)(C)C[C@@H]2O)C
• Title of publication: Steroid 19,<i>B</i>-dinor-8,10-iso-analogues
• Authors of publication: Egorov, Maxim Sergeevitch; Starova, Galina Leonidovna; Shavva, Alexandr Grigorievitch
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o170 - o171
• a: 6.957 ± 0.002 Å
• b: 12.035 ± 0.003 Å
• c: 19.95 ± 0.006 Å
• α: 90°
• β: 90.1 ± 0.006°
• γ: 90°
• Cell volume: 1670.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes