Information card for entry 2239762

Structure parameters

• Chemical name: Ethyl 2,6-bis(4-bromophenyl)-1-isocyano-4-oxocyclohexanecarboxylate
• Formula: C22 H19 Br2 N O3
• Calculated formula: C22 H19 Br2 N O3
• SMILES: Brc1ccc([C@@H]2CC(=O)C[C@H](C2([N]#[C])C(=O)OCC)c2ccc(Br)cc2)cc1.Brc1ccc([C@H]2CC(=O)C[C@@H](C2([N]#[C])C(=O)OCC)c2ccc(Br)cc2)cc1
• Title of publication: Ethyl 2,6-bis(4-bromophenyl)-1-isocyano-4-oxocyclohexanecarboxylate
• Authors of publication: Zhang, Dawei; Hao, Linlin; Li, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o856
• a: 21.992 ± 0.0017 Å
• b: 11.075 ± 0.0019 Å
• c: 17.648 ± 0.003 Å
• α: 90°
• β: 103.56 ± 0.002°
• γ: 90°
• Cell volume: 4178.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes