Information card for entry 1554398

Structure parameters

• Chemical name: 1-(3,4,5-trimethoxybenzyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidin-2-one
• Formula: C23 H29 N O7
• Calculated formula: C23 H29 N O7
• SMILES: N1(C(=O)CCC1c1cc(c(c(c1)OC)OC)OC)Cc1cc(c(c(c1)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: 7.0556 ± 0.0003 Å
• b: 15.3824 ± 0.0005 Å
• c: 10.7866 ± 0.0005 Å
• α: 90°
• β: 108.471 ± 0.003°
• γ: 90°
• Cell volume: 1110.38 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No