Information card for entry 2207915

Structure parameters

• Chemical name: Ethyl 3β-hydroxypregna-5,17(20)-dien-21-oate
• Formula: C23 H34 O3
• Calculated formula: C23 H34 O3
• SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC\C2=C/C(=O)OCC)C)C1)C
• Title of publication: Ethyl 3β-hydroxypregna-5,17(20)-dien-21-oate
• Authors of publication: Sabina Quader; Sue E. Boyd; Todd A Houston; Ian D. Jenkins; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o162 - o164
• a: 6.3179 ± 0.0017 Å
• b: 8.0901 ± 0.0016 Å
• c: 10.88 ± 0.002 Å
• α: 73.8 ± 0.2°
• β: 100.311 ± 0.019°
• γ: 109.285 ± 0.016°
• Cell volume: 501.7 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes