Information card for entry 2234236

Structure parameters

• Chemical name: 6-Methylideneandrost-4-ene-3,17-dione
• Formula: C20 H26 O2
• Calculated formula: C20 H26 O2
• SMILES: O=C1CC[C@]2(C(=C1)C(=C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• Title of publication: 6-Methylideneandrost-4-ene-3,17-dione
• Authors of publication: Andrade, L. C. R.; de Almeida, M. J. M.; Fernandes Roleira, F. M.; Varela, C. L.; Tavares da Silva, E. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1263
• a: 9.2343 ± 0.0004 Å
• b: 8.7162 ± 0.0004 Å
• c: 11.0798 ± 0.0005 Å
• α: 90°
• β: 108.197 ± 0.002°
• γ: 90°
• Cell volume: 847.19 ± 0.07 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: 0.0671
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes