Information card for entry 2018849

Structure parameters

• Chemical name: (<i>2RS</i>,4<i>SR</i>)-2-(5-bromothiophen-2-yl)-2,3,4,5-tetrahydro-1,4-epoxynaphtho[1,2-<i>b</i>]azepine
• Formula: C18 H14 Br N O S
• Calculated formula: C18 H14 Br N O S
• SMILES: N12[C@H](C[C@H](Cc3ccc4ccccc4c13)O2)c1sc(cc1)Br.N12[C@@H](C[C@@H](Cc3ccc4ccccc4c13)O2)c1sc(cc1)Br
• 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: 15.316 ± 0.002 Å
• b: 9.923 ± 0.0018 Å
• c: 20.225 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3073.8 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes