Information card for entry 2216836

Structure parameters

• Chemical name: 15β,16β-Methylene-3-oxo-17α-pregna-4-ene-21,17-carbolactone
• Formula: C23 H30 O3
• Calculated formula: C23 H30 O3
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@H]1[C@@H]([C@@]32OC(=O)CC3)C1)C)C
• Title of publication: 15β,16β-Methylene-3-oxo-17α-pregn-4-ene-21,17-carbolactone
• Authors of publication: Wei Zhou; Wei-Xiao Hu; Chun-Nian Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4584 - o4584
• a: 11.964 ± 0.008 Å
• b: 12.647 ± 0.005 Å
• c: 12.793 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1935.7 ± 1.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0936
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes