Information card for entry 2018848

Structure parameters

• Chemical name: (2<i>RS</i>,4<i>SR</i>)-2-(5-Methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-epoxy-naphtho[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)c1sc(cc1)C.N12[C@@H](C[C@@H](Cc3ccc4ccccc4c13)O2)c1sc(cc1)C
• 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: 16.165 ± 0.002 Å
• b: 5.2505 ± 0.0003 Å
• c: 20.041 ± 0.0019 Å
• α: 90°
• β: 118.813 ± 0.009°
• γ: 90°
• Cell volume: 1490.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1183
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes