Information card for entry 2018444

Structure parameters

• Chemical name: <i>cis</i>-(2<i>RS</i>,4<i>SR</i>)-2-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro- 1<i>H</i>-1-benzazepin-4-ol
• Formula: C15 H17 N O S
• Calculated formula: C15 H17 N O S
• Title of publication: Chain formation by disordered, but correlated, hydrogen bonds in <i>cis</i>-(2<i>RS</i>,4<i>SR</i>)-2-(thiophen-2-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1-benzazepin-4-ol and <i>cis</i>-(2<i>RS</i>,4<i>SR</i>)-2-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1-benzazepin-4-ol
• Authors of publication: Blanco, Maria Camila; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o126 - o130
• a: 9.6764 ± 0.0005 Å
• b: 10.6897 ± 0.0003 Å
• c: 14.4433 ± 0.0005 Å
• α: 72.018 ± 0.003°
• β: 89.108 ± 0.003°
• γ: 72.494 ± 0.003°
• Cell volume: 1350.27 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0894
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes