Information card for entry 7157855

Structure parameters

• Formula: C26 H23 Cl N2 O3
• Calculated formula: C26 H23 Cl N2 O3
• SMILES: Clc1ccc(C2=NN([C@H](C(=C\C(=O)OCC)\O2)Cc2ccccc2)c2ccccc2)cc1
• Title of publication: Organocatalytic enantioselective [2 + 4]-annulation of γ-substituted allenoates with <i>N</i>-acyldiazenes for the synthesis of optically active 1,3,4-oxadiazines.
• Authors of publication: Guo, Xing; Chen, Xuling; Cheng, Yuyu; Chang, Xiaoyong; Li, Xuechen; Li, Pengfei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 1727 - 1731
• a: 10.234 ± 0.003 Å
• b: 14.235 ± 0.005 Å
• c: 30.529 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4447 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No