Information card for entry 4021716

Structure parameters

• Formula: C32 H31 Cl2 N3 O4
• Calculated formula: C32 H31 Cl2 N3 O4
• SMILES: Clc1ccc(N2C(=O)C([C@@H]2N2C(=O)[C@]3(N(C(=O)C3(C)C)c3ccc(Cl)cc3)c3cc(ccc23)C)(C)C)cc1.Clc1ccc(N2C(=O)C([C@H]2N2C(=O)[C@@]3(N(C(=O)C3(C)C)c3ccc(Cl)cc3)c3cc(ccc23)C)(C)C)cc1.O(CC)C(=O)C
• 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: 12.427 ± 0.003 Å
• b: 12.482 ± 0.003 Å
• c: 20.495 ± 0.004 Å
• α: 78.28 ± 0.03°
• β: 89.97 ± 0.03°
• γ: 78.6 ± 0.03°
• Cell volume: 3049 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1537
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.2055
• 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