Information card for entry 4032435

Structure parameters

• Formula: C40 H34 Br2 N3 O
• Calculated formula: C40 H33 Br2 N3 O
• SMILES: Brc1ccc(cc1)[C@H]1[C@H](C2=Nc3c(C2(C)C)cccc3)[C@H](N[C@@]21c1ccccc1N(C2=O)Cc1ccccc1)c1ccc(Br)cc1.Brc1ccc(cc1)[C@@H]1[C@@H](C2=Nc3c(C2(C)C)cccc3)[C@@H](N[C@]21c1ccccc1N(C2=O)Cc1ccccc1)c1ccc(Br)cc1
• Title of publication: Assembly of Indolenines, 3-Amino Oxindoles, and Aldehydes into Indolenine-Substituted Spiro[pyrrolidin-2,3'-oxindoles] via 1,3-Dipolar Cycloaddition with Divergent Diastereoselectivities.
• Authors of publication: Zhu, Guodong; Liu, Siyuan; Wu, Shiqi; Peng, Lianghong; Qu, Jingping; Wang, Baomin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 4317 - 4327
• a: 11.2235 ± 0.0002 Å
• b: 12.7822 ± 0.0003 Å
• c: 13.1058 ± 0.0003 Å
• α: 62.549 ± 0.001°
• β: 83.916 ± 0.001°
• γ: 87.437 ± 0.001°
• Cell volume: 1659.06 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No