Information card for entry 2234131

Structure parameters

• Chemical name: 3,4-Dimethylpyrano[2,3-<i>c</i>]pyrazol-6(2<i>H</i>)-one
• Formula: C8 H8 N2 O2
• Calculated formula: C8 H8 N2 O2
• SMILES: o1c(=O)cc(c2c1n[nH]c2C)C
• Title of publication: 3,4-Dimethylpyrano[2,3-<i>c</i>]pyrazol-6(2<i>H</i>)-one
• Authors of publication: Shahid, Bilal; Zia-ur-Rehman, Muhammad; Nadeem Arshad, Muhammad; Nazir, Rabia; Şahin, Ertan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1217
• a: 13.6219 ± 0.0003 Å
• b: 6.8766 ± 0.0002 Å
• c: 16.2369 ± 0.0004 Å
• α: 90°
• β: 96.091 ± 0.002°
• γ: 90°
• Cell volume: 1512.36 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes