Information card for entry 4030330

Structure parameters

• Formula: C21 H20 Cl N O3
• Calculated formula: C21 H20 Cl N O3
• SMILES: Clc1ccc(C2=Cc3ccccc3C(=O)OC2C(=O)NC(C)(C)C)cc1
• Title of publication: Synthesis of 2,3-Dihydro-1H-2-benzazepin-1-ones and 3H-2-Benzoxepin-1-ones by Isocyanide-Based Multicomponent Reaction/Wittig Sequence Starting from Phosphonium Salt Precursors.
• Authors of publication: Wang, Long; Ren, Zhi-Lin; Ding, Ming-Wu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 641
• a: 20.8235 ± 0.0004 Å
• b: 7.2405 ± 0.0001 Å
• c: 24.6478 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3716.21 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No