Information card for entry 4037547

Structure parameters

• Formula: C27 H30 Br N O4 S
• Calculated formula: C27 H30 Br N O4 S
• SMILES: Brc1cc2c(n(S(=O)(=O)c3ccc(cc3)C)cc2[C@]2(O)[C@@H](O)[C@H](C(=C)C)CC[C@@]2(C=C)C)cc1.Brc1cc2c(n(S(=O)(=O)c3ccc(cc3)C)cc2[C@@]2(O)[C@H](O)[C@@H](C(=C)C)CC[C@]2(C=C)C)cc1
• Title of publication: Neighboring Hydroxyl Group-Assisted Allylboration and Lewis Acid-Mediated Carbonyl-Ene Reaction for Access to a Hapalindole Cyclohexane Core with Multiple Contiguous Stereogenic Centers.
• Authors of publication: Li, Lu; Yang, Zhao; Yang, Jiao; Zhang, Quanzheng; Tan, Qiuyuan; Zhang, Changhui; Zhang, Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1605 - 1613
• a: 10.1855 ± 0.0007 Å
• b: 10.7629 ± 0.0007 Å
• c: 12.0612 ± 0.0008 Å
• α: 88.263 ± 0.005°
• β: 75.335 ± 0.006°
• γ: 79.388 ± 0.005°
• Cell volume: 1257.08 ± 0.15 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No