Information card for entry 2218081

Structure parameters

• Chemical name: 3-(3-Chloropropyl)-7,8-dimethoxy-1<i>H</i>-3-benzazepin-2(3<i>H</i>)-one
• Formula: C15 H18 Cl N O3
• Calculated formula: C15 H18 Cl N O3
• SMILES: ClCCCN1C(=O)Cc2cc(OC)c(OC)cc2C=C1
• Title of publication: 3-(3-Chloropropyl)-7,8-dimethoxy-1<i>H</i>-3-benzazepin-2(3<i>H</i>)-one at 125K
• 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: o906
• a: 9.3141 ± 0.0017 Å
• b: 9.5924 ± 0.0017 Å
• c: 9.6359 ± 0.0017 Å
• α: 103.667 ± 0.006°
• β: 114.701 ± 0.006°
• γ: 94.46 ± 0.006°
• Cell volume: 744.7 ± 0.2 ų
• Cell temperature: 123 ± 2 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: 0.0532
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes