Information card for entry 2017062

Structure parameters

• Chemical name: (2RS,4SR)-7-bromo-2-(4-chlorophenyl-2,3,4,5-tetrahydro- 1,4-epoxynaphtho[1,2-<i>b</i>]azepine
• Formula: C20 H15 Br Cl N O
• Calculated formula: C20 H15 Br Cl N O
• SMILES: N12[C@H](C[C@H](Cc3cc(Br)c4ccccc4c13)O2)c1ccc(Cl)cc1.N12[C@@H](C[C@@H](Cc3cc(Br)c4ccccc4c13)O2)c1ccc(Cl)cc1
• Title of publication: (2<i>R</i>,4<i>S</i>)-7-Bromo-2-phenyl-2,3,4,5-tetrahydro-1,4-epoxynaphtho[1,2-<i>b</i>]azepine, (2<i>RS</i>,4<i>SR</i>)-7-bromo-2-(4-chlorophenyl-2,3,4,5-tetrahydro-1,4-epoxynaphtho[1,2-<i>b</i>]azepine and (2<i>RS</i>,4<i>SR</i>)-2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,4-epoxynaphtho[1,2-<i>b</i>]azepine: hydrogen-bonded structures in two and three dimensions
• Authors of publication: Palma, Alirio; Bahsas, Ali; Yépes, Andrés F.; Cobo, Justo; Hursthouse, Michael B.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o140 - o145
• a: 9.7758 ± 0.0016 Å
• b: 9.8211 ± 0.0014 Å
• c: 33.174 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3185 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes