Information card for entry 2015596

Structure parameters

• Chemical name: 3-[5-(4-Bromophenyl)-1H-pyrazol-3-ylamino]-5,5-dimethylcyclohex- 2-en-1-one‒(Z)-3-(4-bromophenyl)-3-chloroacrylonitrile (2:1)
• Formula: C43 H41 Br3 Cl N7 O2
• Calculated formula: C43 H41 Br3 Cl N7 O2
• SMILES: [nH]1nc(NC2=CC(=O)CC(C)(C)C2)cc1c1ccc(Br)cc1.[nH]1nc(NC2=CC(=O)CC(C)(C)C2)cc1c1ccc(Br)cc1.c1(ccc(Br)cc1)/C(=C/C#N)Cl
• Title of publication: 3-[5-(4-Bromophenyl)-1<i>H</i>-pyrazol-3-ylamino]-5,5-dimethylcyclohex-2-en-1-one‒(<i>Z</i>)-3-(4-bromophenyl)-3-chloroacrylonitrile (2/1): a stoichiometric cocrystal of a reaction product with one of its early precursors
• Authors of publication: Cruz, Silvia; Quiroga, Jairo; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o608 - o611
• a: 13.439 ± 0.0004 Å
• b: 13.868 ± 0.0004 Å
• c: 46.162 ± 0.0015 Å
• α: 90°
• β: 93.05 ± 0.002°
• γ: 90°
• Cell volume: 8591.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0984
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes