Information card for entry 2018847

Structure parameters

• Chemical name: (2<i>R</i>,4<i>S</i>)-2-(3-Methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-epoxynaphtho[1,2-<i>b</i>]-azepine
• Formula: C19 H17 N O S
• Calculated formula: C19 H17 N O S
• SMILES: N12[C@H](C[C@H](Cc3ccc4ccccc4c13)O2)c1sccc1C
• Title of publication: Three closely related thienyl-substituted 1,4-epoxynaphtho[1,2-<i>b</i>]azepines: hydrogen-bonded assembly in one, two and three dimensions
• Authors of publication: Yépes, Andrés F.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 307 - 312
• a: 7.0387 ± 0.0003 Å
• b: 11.5605 ± 0.001 Å
• c: 18.1951 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1480.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1166
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes