Information card for entry 1551801

Structure parameters

• Chemical name: 17α-acetoxy-6,7-epoxypregn-4-ene-3,20-dione
• Formula: C23 H30 O5
• Calculated formula: C23 H30 O5
• SMILES: O=C1CC[C@@]2([C@@H]3[C@@H]([C@@H]4O[C@@H]4C2=C1)[C@H]1[C@](CC3)([C@](OC(=O)C)(CC1)C(=O)C)C)C
• Title of publication: Crystal Structure and Synthesis of 17α-Acetoxy-6,7-epoxypregn-4-ene-3,20-dione
• Authors of publication: SORIANO-GARCIA, Manuel; ZAMBRANO, Armando; CABEZA, Marisa; BRATOEFF, Eugene
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2009
• Journal volume: 25
• Pages of publication: 61
• a: 7.031 ± 0.001 Å
• b: 12.143 ± 0.002 Å
• c: 24.15 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2061.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No