Information card for entry 2017637

Structure parameters

• Formula: C19 H26 O2
• Calculated formula: C19 H26 O2
• SMILES: O=C1CC[C@]2(C(=C1)[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C)C
• Title of publication: 6β-Methyl-<i>B</i>-norandrostenedione
• Authors of publication: Andrade, L. C. R.; de Almeida, M. J. M.; Neves, M. A. C.; Dinis, T. C. P.; Sá e Melo, M. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o185 - o186
• a: 6.2 ± 0.0012 Å
• b: 10.89 ± 0.002 Å
• c: 12.53 ± 0.003 Å
• α: 90°
• β: 100.49 ± 0.03°
• γ: 90°
• Cell volume: 831.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes