Information card for entry 4519327

Structure parameters

• Formula: C18 H22 O3
• Calculated formula: C18 H22 O3
• SMILES: O=C1CCC2=C3[C@@H](CCC2=C1)[C@H]1[C@](C[C@H]3O)(C(=O)CC1)C
• Title of publication: A Chemoenzymatic Strategy for the Synthesis of Steroid Drugs Enabled by P450 Monooxygenase-Mediated Steroidal Core Modification
• Authors of publication: Peng, Yaqin; Gao, Chenghua; Zhang, Zili; Wu, Shijie; Zhao, Jing; Li, Aitao
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 2907 - 2914
• a: 8.9764 ± 0.0005 Å
• b: 10.4533 ± 0.0006 Å
• c: 16.0723 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1508.11 ± 0.15 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No