Information card for entry 1554399

Structure parameters

• Chemical name: 7,8,10,11,12-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(cc3c3c(c(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: 15.7969 ± 0.0003 Å
• b: 8.7827 ± 0.0002 Å
• c: 14.6012 ± 0.0004 Å
• α: 90°
• β: 103.801 ± 0.002°
• γ: 90°
• Cell volume: 1967.28 ± 0.08 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: 0.0475
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No