Information card for entry 2010346

Structure parameters

• Chemical name: (S)-N-trichloroacetyl-7,8-dimethoxy-1-vinyl-2,3,4,5-tetrahydro-1H-3-benzazepine
• Formula: C16 H18 Cl3 N O3
• Calculated formula: C16 H18 Cl3 N O3
• SMILES: [C@H]1(CN(CCc2cc(c(cc12)OC)OC)C(=O)C(Cl)(Cl)Cl)C=C
• Title of publication: (+)-<i>N</i>-Trichloroacetyl-7,8-dimethoxy-1-vinyl-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepine at 153 K
• Authors of publication: Pohl, Ehmke; Herbst-Irmer, Regine; Schimpf, Ralph; Tietze, Lutz F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1978 - 1980
• a: 7.717 ± 0.006 Å
• b: 7.371 ± 0.011 Å
• c: 14.901 ± 0.018 Å
• α: 90°
• β: 94.38 ± 0.1°
• γ: 90°
• Cell volume: 845.1 ± 1.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.0841
• Goodness-of-fit parameter for all reflections: 1.078
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No