Information card for entry 4036447

Structure parameters

• Formula: C19 H15 N O
• Calculated formula: C19 H15 N O
• SMILES: O=C1N2CC=CC=CC2(c2ccccc12)c1ccccc1
• 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: 9.787 ± 0.004 Å
• b: 10.989 ± 0.004 Å
• c: 13.498 ± 0.005 Å
• α: 90°
• β: 103.78 ± 0.005°
• γ: 90°
• Cell volume: 1409.9 ± 0.9 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0702
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No