Information card for entry 1554397

Structure parameters

• Chemical name: 7,8,9,11,12-pentamethoxy-1,2,5,13b-tetrahydrodibenzo[c,e]pyrrolo[1,2-a]azepin-3-one
• Formula: C22 H25 N O6
• Calculated formula: C22 H25 N O6
• SMILES: C1CC(=O)N2Cc3cc(c(c(c3c3cc(c(cc3C12)OC)OC)OC)OC)OC
• Title of publication: Convenient approach to polyoxygenated dibenzo[c,e]pyrrolo[1,2-a]azepines from donor–acceptor cyclopropanes
• Authors of publication: Boichenko, Maksim A.; Ivanova, Olga A.; Andreev, Ivan A.; Chagarovskiy, Alexey O.; Levina, Irina I.; Rybakov, Victor B.; Skvortsov, Dmitriy A.; Trushkov, Igor V.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 19
• Pages of publication: 2829
• a: 10.9821 ± 0.0005 Å
• b: 9.771 ± 0.0003 Å
• c: 21.137 ± 0.0009 Å
• α: 90°
• β: 119.629 ± 0.003°
• γ: 90°
• Cell volume: 1971.56 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No