Information card for entry 1543106

Structure parameters

• Chemical name: 7
• Formula: C26 H33 N O5 S
• Calculated formula: C26 H33 N O5 S
• SMILES: S(=O)(=O)(n1c2ccccc2c(c1)[C@@H]1[C@H](O)CCC[C@H]1C(O)(C)C)c1ccccc1.O=C(C)C
• Title of publication: Divergent enantioselective synthesis of hapalindole-type alkaloids using catalytic asymmetric hydrogenation of a ketone to construct the chiral core structure
• Authors of publication: Liu, Yang; Cheng, Li-Jie; Yue, Hai-Tao; Che, Wen; Xie, Jian-Hua; Zhou, Qi-Lin
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4725
• a: 7.8163 ± 0.0016 Å
• b: 11.555 ± 0.002 Å
• c: 26.919 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2431.3 ± 0.8 ų
• Cell temperature: 133.15 K
• Ambient diffraction temperature: 133.15 K
• Number of distinct elements: 5
• 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: 0.1148
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No