Information card for entry 4028192

Structure parameters

• Formula: C27 H21 Cl N2 O5
• Calculated formula: C27 H21 Cl N2 O5
• SMILES: Clc1ccc([C@H]2[C@@]3(N([C@@H]2C(=O)c2ccccc2)C(=O)N(C3=O)c2ccccc2)C(=O)OCC)cc1.Clc1ccc([C@@H]2[C@]3(N([C@H]2C(=O)c2ccccc2)C(=O)N(C3=O)c2ccccc2)C(=O)OCC)cc1
• Title of publication: Highly Stereoselective, One-Pot Synthesis of Azetidines and 2,4-Dioxo-1,3-diazabicyclo[3.2.0] Compounds Mediated by I2
• Authors of publication: Chun-Bao Miao; Chun-Ping Dong; Min Zhang; Wen-Long Ren; Qi Meng; Xiao-Qiang Sun; Hai-Tao Yang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4329 - 4340
• a: 15.761 ± 0.003 Å
• b: 12.379 ± 0.002 Å
• c: 12.96 ± 0.003 Å
• α: 90°
• β: 102.904 ± 0.004°
• γ: 90°
• Cell volume: 2464.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0885
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No