Information card for entry 2234416

Structure parameters

• Chemical name: 3,6-Dimethyl-1-phenyl-1<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazol-4-one
• Formula: C14 H12 N2 O2
• Calculated formula: C14 H12 N2 O2
• SMILES: o1c(C)cc(=O)c2c1n(nc2C)c1ccccc1
• Title of publication: 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.; Hameed, Salem A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1120
• a: 6.72 ± 0.0006 Å
• b: 8.2201 ± 0.0008 Å
• c: 11.2616 ± 0.0007 Å
• α: 93.914 ± 0.006°
• β: 95.162 ± 0.006°
• γ: 108.721 ± 0.008°
• Cell volume: 583.66 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes