Information card for entry 2230650

Structure parameters

• Chemical name: 8-Chloro-6-iodo-2-phenylchromeno[4,3-<i>c</i>]pyrazol-4(2<i>H</i>)-one <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Formula: C19 H15 Cl I N3 O3
• Calculated formula: C19 H15 Cl I N3 O3
• SMILES: Ic1c2OC(=O)c3c(nn(c3)c3ccccc3)c2cc(Cl)c1.O=CN(C)C
• Title of publication: 8-Chloro-6-iodo-2-phenylchromeno[4,3-<i>c</i>]pyrazol-4(2<i>H</i>)-one <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Authors of publication: Lokhande, Pradeep; Hasanzadeh, Kamal; Khaledi, Hamid; Mohd Ali, Hapipah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1692
• a: 7.7297 ± 0.0005 Å
• b: 11.5196 ± 0.0002 Å
• c: 12.0326 ± 0.0003 Å
• α: 118.484 ± 0.001°
• β: 99.841 ± 0.001°
• γ: 90.968 ± 0.001°
• Cell volume: 921.86 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes