Information card for entry 2214612

Structure parameters

• Chemical name: Pregna-1,4,16-triene-3,20-dione
• Formula: C21 H26 O2
• Calculated formula: C21 H26 O2
• SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)C
• Title of publication: Pregna-1,4,16-triene-3,20-dione
• Authors of publication: Neng-Qiang Wang; Tie-Jun Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3659 - o3659
• a: 6.3625 ± 0.0012 Å
• b: 11.745 ± 0.002 Å
• c: 23.007 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1719.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0517
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes