Information card for entry 2018424

Structure parameters

• Chemical name: 7-bromo-2-<i>exo</i>-(2-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)c1c(Cl)cccc1.N12[C@@H](C[C@@H](Cc3cc(Br)c4ccccc4c13)O2)c1c(Cl)cccc1
• Title of publication: (2<i>RS</i>,4<i>SR</i>)-7-Bromo-2-<i>exo</i>-(2-chlorophenyl)-2,3,4,5-tetrahydro-1,4-epoxynaphtho[1,2-<i>b</i>]azepine: sheets built by the π-stacking of hydrogen-bonded chains
• Authors of publication: Yépes, Andrés F.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o123 - o125
• a: 11.5083 ± 0.0008 Å
• b: 8.1027 ± 0.0006 Å
• c: 18.321 ± 0.0016 Å
• α: 90°
• β: 110.505 ± 0.005°
• γ: 90°
• Cell volume: 1600.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes