Information card for entry 4037338

Structure parameters

• Formula: C36 H26 Br N O3
• Calculated formula: C36 H26 Br N O3
• SMILES: Brc1ccc2N(C(=O)[C@]3(OC(=O)C[C@H]3c3ccccc3)c2c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 1-Hydroxybenzotriazole-Assisted, N-Heterocyclic Carbene Catalyzed β-Functionalization of Saturated Carboxylic Esters: Access to Spirooxindole Lactones.
• Authors of publication: Xu, Jianfeng; Yuan, Shiru; Miao, Maozhong; Chen, Zhengkai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11454 - 11460
• a: 8.9615 ± 0.0006 Å
• b: 16.4652 ± 0.0013 Å
• c: 19.3782 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2859.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0647
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No