Information card for entry 4028194

Structure parameters

• Formula: C26 H19 N2 O5
• Calculated formula: C26 H20 N2 O5
• SMILES: O=C1N(C(=O)N[C@@]1(C(=O)OC)[C@@H](CC(=O)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 8.6536 ± 0.0008 Å
• b: 11.2113 ± 0.001 Å
• c: 23.211 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2251.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No