Information card for entry 2225091

Structure parameters

• Chemical name: 2,4-Dichloro-6-(8-quinolylaminomethylene)cyclohexa-2,4-dien-1-one methanol solvate
• Formula: C17 H14 Cl2 N2 O2
• Calculated formula: C17 H14 Cl2 N2 O2
• SMILES: Clc1cc(cc(=CNc2c3ncccc3ccc2)c1=O)Cl.OC
• Title of publication: 2,4-Dichloro-6-(8-quinolylaminomethylene)cyclohexa-2,4-dien-1-one methanol solvate
• Authors of publication: Shibahara, Takashi; Takahashi, Masayuki; Maekawa, Atsushi; Takagi, Hideaki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o429
• a: 7.044 ± 0.002 Å
• b: 8.139 ± 0.003 Å
• c: 13.935 ± 0.005 Å
• α: 88.03 ± 0.011°
• β: 80.205 ± 0.009°
• γ: 73.611 ± 0.007°
• Cell volume: 755.2 ± 0.4 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes