Information card for entry 7151740

Structure parameters

• Chemical name: ?(5S,6R)-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
• 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: 29.508 ± 0.001 Å
• b: 29.508 ± 0.001 Å
• c: 12.139 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10569.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No