Information card for entry 4034542

Structure parameters

• Chemical name: (10-ethyl-7-phenyl-6,7-dihydro-5H-benzo[b]pyrrolo[1,2-d][1,4]diazepin-5-yl)(phenyl)methanone
• Formula: C27 H26 N2 O2
• Calculated formula: C27 H26 N2 O2
• SMILES: n12c(C(c3ccccc3)CN(C(=O)c3ccccc3)c3c1cccc3)ccc2CC.O
• Title of publication: A Route to (Het)arene-Annulated Pyrrolo[1,2-<i>d</i>][1,4]diazepines via the Expanded Intramolecular Paal-Knorr Reaction: Nitro Group and Furan Ring as Equivalents of Amino Group and 1,4-Diketone.
• Authors of publication: Zelina, Elena Y.; Nevolina, Tatyana A.; Skvortsov, Dmitry A.; Trushkov, Igor V.; Uchuskin, Maxim G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13707 - 13720
• a: 10.4256 ± 0.0014 Å
• b: 12.6372 ± 0.0014 Å
• c: 16.616 ± 0.002 Å
• α: 90°
• β: 96.095 ± 0.012°
• γ: 90°
• Cell volume: 2176.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No