Information card for entry 2235641

Structure parameters

• Chemical name: 5-Chloro-3,6-dimethyl-1-phenyl-1<i>H</i>,4<i>H</i>- pyrano[2,3-<i>c</i>]pyrazol-4-one
• Formula: C14 H11 Cl N2 O2
• Calculated formula: C14 H11 Cl N2 O2
• SMILES: Clc1c(oc2n(nc(c2c1=O)C)c1ccccc1)C
• Title of publication: 5-Chloro-3,6-dimethyl-1-phenyl-1<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazol-4-one
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Alamry, Khalid A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2257
• a: 11.8864 ± 0.0004 Å
• b: 13.6276 ± 0.0005 Å
• c: 31.0273 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5025.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes