Information card for entry 4021718

Structure parameters

• Formula: C50 H36 Br2 Cl N3 O4
• Calculated formula: C50 H36 Br2 Cl N3 O4
• SMILES: Brc1ccc(N2C(=O)C([C@@]32C(=Nc2c3cc(Cl)cc2)O[C@@H]2N(C(=O)C2(c2ccccc2)c2ccccc2)c2ccc(Br)cc2)(c2ccccc2)c2ccccc2)cc1.OC.Brc1ccc(N2C(=O)C([C@]32C(=Nc2c3cc(Cl)cc2)O[C@H]2N(C(=O)C2(c2ccccc2)c2ccccc2)c2ccc(Br)cc2)(c2ccccc2)c2ccccc2)cc1.OC
• Title of publication: High Nucleophilicity of Cyclic Amidocarbene toward Aryl Isocyanates, New Approach to Spiro[azetidinone-4,3'-indolinone] Derivatives
• Authors of publication: Ying Cheng; Bo Wang; Lan-Qing Cheng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4418 - 4427
• a: 17.945 ± 0.004 Å
• b: 8.919 ± 0.0018 Å
• c: 28.366 ± 0.006 Å
• α: 90°
• β: 105.7 ± 0.03°
• γ: 90°
• Cell volume: 4370.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.2042
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No