Information card for entry 4021717

Structure parameters

• Formula: C30 H27 Br2 N3 O3
• Calculated formula: C30 H27 Br2 N3 O3
• SMILES: Brc1ccc(N2C(=O)C([C@@H]2OC2=Nc3ccc(cc3[C@]32N(C(=O)C3(C)C)c2ccc(Br)cc2)C)(C)C)cc1.Brc1ccc(N2C(=O)C([C@H]2OC2=Nc3ccc(cc3[C@@]32N(C(=O)C3(C)C)c2ccc(Br)cc2)C)(C)C)cc1
• 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: 12.156 ± 0.002 Å
• b: 13.886 ± 0.003 Å
• c: 17.364 ± 0.004 Å
• α: 90°
• β: 103.23 ± 0.03°
• γ: 90°
• Cell volume: 2853.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1427
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No