Information card for entry 7151741

Structure parameters

• Common name: 5S,6S)-Dimethyl 8-bromo-6-hydroxyl-4-isopropyl-5-(2-pyridyl)- 5,6-dihydrobenzo(d)furo(3,2-b)azepine-2,3-dicarboxylate
• Chemical name: 5S,6S)-Dimethyl 8-bromo-6-hydroxyl-4-isopropyl-5- (2-pyridyl)-5,6-dihydrobenzo[d]furo[3,2-b]azepine-2,3-dicarboxylate
• Formula: C24 H23 Br N2 O6
• Calculated formula: C24 H23 Br N2 O6
• SMILES: Brc1ccc2c(c1)[C@@H]([C@H](c1ccccn1)N(C(C)C)c1c(C(=O)OC)c(C(=O)OC)oc21)O.Brc1ccc2c(c1)[C@H]([C@@H](c1ccccn1)N(C(C)C)c1c(C(=O)OC)c(C(=O)OC)oc21)O
• 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: 7.9953 ± 0.0017 Å
• b: 12.083 ± 0.003 Å
• c: 13.275 ± 0.003 Å
• α: 65.855 ± 0.003°
• β: 88.718 ± 0.004°
• γ: 84.251 ± 0.004°
• Cell volume: 1164.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No