Information card for entry 7117467

Structure parameters

• Formula: C28 H21 Cl2 N3 O7 S
• Calculated formula: C28 H21 Cl2 N3 O7 S
• SMILES: Clc1ccc([C@@]2(N[C@H](Oc3c2cc(NS(=O)(=O)c2ccc(Cl)cc2)cc3)c2ccc(N(=O)=O)cc2)C(=O)OC)cc1.Clc1ccc([C@]2(N[C@@H](Oc3c2cc(NS(=O)(=O)c2ccc(Cl)cc2)cc3)c2ccc(N(=O)=O)cc2)C(=O)OC)cc1
• Title of publication: Catalytic chemoselective [3+3] cycloadditions of azomethine ylides with quinone monoimides leading to the construction of a dihydrobenzoxazine scaffold
• Authors of publication: Cong-Shuai Wang; Ren-Yi Zhu; Yu-Chen Zhang; Feng Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11798
• a: 8.4575 ± 0.0002 Å
• b: 12.5061 ± 0.0003 Å
• c: 13.4396 ± 0.0003 Å
• α: 80.3987 ± 0.0013°
• β: 85.8752 ± 0.0013°
• γ: 78.3825 ± 0.0013°
• Cell volume: 1371.8 ± 0.06 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No