Information card for entry 4036416

Structure parameters

• Common name: 6-phenyl-5H-benzo[d]benzofuro[3,2-b]azepine
• Formula: C22 H15 N O
• Calculated formula: C22 H15 N O
• SMILES: o1c2c(c3N=C(c4ccccc4)Cc4c(c13)cccc4)cccc2
• Title of publication: Potassium tert-Butoxide-Catalyzed Synthesis of Benzofuroazepines via Cyclization of (2-Alkynylbenzyl)oxy Nitriles.
• Authors of publication: Gai, Rafaela; Back, Davi F.; Zeni, Gilson
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10278 - 10287
• a: 19.3149 ± 0.0011 Å
• b: 4.7459 ± 0.0003 Å
• c: 18.9269 ± 0.0011 Å
• α: 90°
• β: 118.336 ± 0.003°
• γ: 90°
• Cell volume: 1527.08 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No