Information card for entry 2229768

Structure parameters

• Chemical name: 6-Amino-3,4-dimethyl-4-phenyl-2<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazole- 5-carbonitrile
• Formula: C15 H14 N4 O
• Calculated formula: C15 H14 N4 O
• SMILES: O1C(=C(C(c2c1n[nH]c2C)(c1ccccc1)C)C#N)N
• Title of publication: 6-Amino-3,4-dimethyl-4-phenyl-2<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile
• Authors of publication: Topno, Nishith Saurav; Kumaravel, Kandhasamy; Kannan, M.; Vasuki, Gnanasambandam; Krishna, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o956
• a: 6.682 ± 0.005 Å
• b: 9.347 ± 0.005 Å
• c: 11.078 ± 0.005 Å
• α: 99.213 ± 0.005°
• β: 102.74 ± 0.005°
• γ: 97.767 ± 0.005°
• Cell volume: 655.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0955
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes