Information card for entry 2218077

Structure parameters

• Chemical name: 3-(3-Chloropropyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1<i>H</i>- 3-benzazepin-2-one
• Formula: C15 H20 Cl N O3
• Calculated formula: C15 H20 Cl N O3
• SMILES: COc1c(cc2c(c1)CCN(C(=O)C2)CCCCl)OC
• Title of publication: 3-(3-Chloropropyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-2-one at 125 K
• Authors of publication: Cheng, Xiang-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o802
• a: 8.134 ± 0.003 Å
• b: 8.498 ± 0.003 Å
• c: 11.701 ± 0.004 Å
• α: 92.88 ± 0.012°
• β: 105.981 ± 0.012°
• γ: 106.44 ± 0.012°
• Cell volume: 738.5 ± 0.5 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes