Information card for entry 8105138

Structure parameters

• Formula: C30 H36 O8
• Calculated formula: C30 H36 O8
• SMILES: O=C1CC[C@H]2C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C.Oc1cc(O)c(cc1)C(=O)O
• Title of publication: The crystal structure of 6-methyl-3,20-dioxo-19-norpregna-4,6-dien-17-yl acetate–2,4-dihydroxybenzoic acid (1/1), C30H36O8
• Authors of publication: Chen, Xiao F.; Li, Peng; Xu, Juan; Wang, Hui P.; Ning, Li F.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 2
• Pages of publication: 453 - 455
• a: 10.899 ± 0.002 Å
• b: 11.002 ± 0.002 Å
• c: 11.847 ± 0.002 Å
• α: 90°
• β: 112.74 ± 0.03°
• γ: 90°
• Cell volume: 1310.2 ± 0.5 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163.15 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No