Information card for entry 7101588

Structure parameters

• Common name: racemic progesterone
• Formula: C21 H30 O2
• Calculated formula: C21 H30 O2
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C.O=C1CC[C@@]2(C(=C1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@H]2C(=O)C)C)C
• Title of publication: Racemic Progesterone: Predicted in silico and produced in the solid state
• Authors of publication: A.T.Hulme; R.W.Lancaster; D.A.Tocher
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 47
• a: 10.9219 ± 0.0017 Å
• b: 7.44 ± 0.0012 Å
• c: 21.034 ± 0.003 Å
• α: 90°
• β: 93.362 ± 0.003°
• γ: 90°
• Cell volume: 1706.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No