Information card for entry 7109276

Structure parameters

• Formula: C24 H22 Br N5 O4
• Calculated formula: C24 H22 Br N5 O4
• SMILES: N(/N=C/[C@@H]1[C@@H](c2ccc(cc2)Br)C[C@H]1c1cccn1CC=C)c1ccc(cc1N(=O)=O)N(=O)=O
• Title of publication: Organocatalytic formal [2+2] cycloaddition initiated by vinylogous Friedel-Crafts alkylation: enantioselective synthesis of substituted cyclobutane derivatives
• Authors of publication: Guo-Jian Duan; Jun-Bing Ling; Wei-Ping Wang; Yong-Chun Luo; Peng-Fei Xu
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4625
• a: 5.6126 ± 0.0003 Å
• b: 16.8138 ± 0.0009 Å
• c: 25.1126 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2369.9 ± 0.2 ų
• Cell temperature: 291.98 ± 0.1 K
• Ambient diffraction temperature: 291.98 ± 0.1 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: 0.1492
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No