Information card for entry 2018078

Structure parameters

• Chemical name: (2<i>R</i>*,4<i>S</i>*)-2-(Pyridin-3-yl)-2,3,4,5-tetrahydro-1<i>H</i>- 1-benzazepin-4-ol
• Formula: C15 H16 N2 O
• Calculated formula: C15 H16 N2 O
• SMILES: N1[C@H](C[C@H](Cc2ccccc12)O)c1cnccc1
• Title of publication: (2<i>R</i>*,4<i>S</i>*)-2-(Pyridin-3-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1-benzazepin-4-ol: a three-dimensional framework built from O—H···N, C—H···O and C—H···π(arene) hydrogen bonds
• Authors of publication: Gómez, Sandra L.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o157 - o160
• a: 6.0318 ± 0.0009 Å
• b: 8.3396 ± 0.001 Å
• c: 25.361 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1275.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes