Information card for entry 2311151

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine
• Formula: C23 H22 Br N O
• Calculated formula: C23 H22 Br N O
• SMILES: Brc1ccc(c2nc3c(c(c2)c2ccc(OC)cc2)CCCCC3)cc1
• Title of publication: 2-(4-Bromo-phen-yl)-4-(4-meth-oxy-phen-yl)-6,7,8,9-tetra-hydro-5H-cyclo-hepta-[b]pyridine.
• Authors of publication: Celik, Ismail; Akkurt, Mehmet; Gezegen, Hayreddin; Kazak, Canan
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 6
• Pages of publication: o956
• a: 10.409 ± 0.005 Å
• b: 10.054 ± 0.005 Å
• c: 18.428 ± 0.005 Å
• α: 90°
• β: 94.85 ± 0.005°
• γ: 90°
• Cell volume: 1921.6 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0799
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No