Information card for entry 7119904

Structure parameters

• Chemical name: 1
• Formula: C37 H27 Br N2 O2
• Calculated formula: C37 H27 Br N2 O2
• SMILES: C1(=O)N(Cc2ccccc2)c2c(cccc2)[C@@]21N[C@H](C(=C2c1ccccc1)C(=O)c1ccccc1)c1ccc(Br)cc1
• Title of publication: Asymmetric [3+2] cycloaddition of 3-amino oxindole-based azomethine ylides with α,β-ynones: a straightforward approach to spirooxindoles incorporating 2,5-dihydropyrroles and pyrroles.
• Authors of publication: Zhu, Guodong; Wu, Shiqi; Bao, Xiaoze; Cui, Longchen; Zhang, Yanpeng; Qu, Jingping; Chen, Hongbo; Wang, Baomin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 34
• Pages of publication: 4714 - 4717
• a: 17.9007 ± 0.0006 Å
• b: 13.4705 ± 0.0004 Å
• c: 18.9244 ± 0.0007 Å
• α: 90°
• β: 98.1603 ± 0.0016°
• γ: 90°
• Cell volume: 4517.1 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No