Information card for entry 2226249

Structure parameters

• Chemical name: 5α-androstane-3,17-dione
• Formula: C19 H28 O2
• Calculated formula: C19 H28 O2
• SMILES: O=C1CC[C@@]2([C@@H](C1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CCC2=O)C)C
• Title of publication: Redetermination of 5α-androstane-3,17-dione
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Hakim Al-arique, Q. N. M.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1517 - o1518
• a: 12.7786 ± 0.0006 Å
• b: 6.785 ± 0.0004 Å
• c: 19.6242 ± 0.001 Å
• α: 90°
• β: 106.444 ± 0.005°
• γ: 90°
• Cell volume: 1631.88 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes