Information card for entry 1551640

Structure parameters

• Chemical name: 3<i>β</i>-Propanoyloxyandrost-5-en-17-one
• Formula: C22 H32 O3
• Calculated formula: C22 H32 O3
• SMILES: O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C)C(=O)CC
• Title of publication: Crystal Structure and Synthesis of Two Steroidal Derivatives: 3<i>β</i>-Propanoyloxyandrost-5-en-17-one and 3<i>β</i>-Pentanoyloxyandrost-5-en-17-one
• Authors of publication: Ortiz, Aylin Viviana Silva; Cabeza, Marisa; Bratoeff, Eugene; Soriano-García, Manuel
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2015
• Journal volume: 31
• Journal issue: 0
• Pages of publication: 9
• a: 8.9849 ± 0.0011 Å
• b: 12.53 ± 0.0015 Å
• c: 17.441 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1963.5 ± 0.4 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: 0.1193
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No