Information card for entry 4036446

Structure parameters

• Formula: C19 H16 Br N O
• Calculated formula: C19 H16 Br N O
• SMILES: Brc1ccc(CN2C(=CC=CCC2=O)c2ccccc2)cc1
• Title of publication: Synthesis of 2,3-Dihydro-1H-azepine and 1H-Azepin-2(3H)-one Derivatives From Intramolecular Condensation between Stable Tertiary Enamides and Aldehydes.
• Authors of publication: Zhu, Wenju; Zhao, Liang; Wang, Mei-Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12047 - 12057
• a: 14.013 ± 0.006 Å
• b: 6.262 ± 0.002 Å
• c: 18.876 ± 0.007 Å
• α: 90°
• β: 111.247 ± 0.006°
• γ: 90°
• Cell volume: 1543.8 ± 1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0367
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No