Information card for entry 7158748

Structure parameters

• Chemical name: Z-1-(2-Acetylaminophenyl)-2-(2-bromophenyl)-1-(4-methylphenyl)ethene
• Formula: C23 H20 Br N O
• Calculated formula: C23 H20 Br N O
• SMILES: c1(c(cccc1)C(=C\c1c(Br)cccc1)/c1ccc(cc1)C)NC(=O)C
• Title of publication: A new approach to 10-arylated 5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepines using <i>syn</i>-selective hydrohalogenation of ethynylaniline.
• Authors of publication: Iwai, Kento; Mukaijo, Yusuke; Asahara, Haruyasu; Nishiwaki, Nagatoshi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 28
• Pages of publication: 5543 - 5550
• a: 8.339 ± 0.0003 Å
• b: 10.6181 ± 0.0003 Å
• c: 21.0722 ± 0.0006 Å
• α: 90°
• β: 92.485 ± 0.003°
• γ: 90°
• Cell volume: 1864.07 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No