Information card for entry 2211670

Structure parameters

• Chemical name: Pregna-1,4,9(11),16-tetraene-3,20-dione
• Formula: C21 H24 O2
• Calculated formula: C21 H24 O2
• SMILES: O=C1C=C[C@@]2(C(=C1)CC[C@H]1C2=CC[C@@]2([C@@H]1CC=C2C(=O)C)C)C
• Title of publication: Pregna-1,4,9(11),16-tetraene-3,20-dione
• Authors of publication: Zhang, Guo-Lin; Peng, Hong-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5534 - o5535
• a: 6.6433 ± 0.0019 Å
• b: 11.278 ± 0.004 Å
• c: 22.951 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1719.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes