Information card for entry 7151739

Structure parameters

• Formula: C24 H23 Br N2 O6
• Calculated formula: C24 H23 Br N2 O6
• SMILES: Brc1ccc2[C@@H](O)[C@H](N(c3c(oc(C(=O)OC)c3C(=O)OC)c2c1)C(C)C)c1ncccc1.Brc1ccc2[C@H](O)[C@@H](N(c3c(oc(C(=O)OC)c3C(=O)OC)c2c1)C(C)C)c1ncccc1
• Title of publication: The multicomponent reaction of imidazo[1,5-a]pyridine carbenes with phthalaldehydes and dimethyl acetylenedicarboxylate: a facile construction of benzo[d]furo[3,2-b]azepines.
• Authors of publication: Pan, Huan-Rui; Wang, Xiao-Rong; Yan, Cai-Xia; Sun, Zhong-Xin; Cheng, Ying
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2166 - 2174
• a: 8.558 ± 0.0012 Å
• b: 15.813 ± 0.002 Å
• c: 16.673 ± 0.002 Å
• α: 90°
• β: 98.473 ± 0.005°
• γ: 90°
• Cell volume: 2231.7 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No