Information card for entry 2239810

Structure parameters

• Chemical name: 6-Amino-3-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile
• Formula: C17 H18 N4 O4
• Calculated formula: C17 H18 N4 O4
• SMILES: n1[nH]c(c2C(C(=C(Oc12)N)C#N)c1cc(c(c(c1)OC)OC)OC)C
• Title of publication: 6-Amino-3-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile
• Authors of publication: Sharma, Naresh; Brahmachari, Goutam; Banerjee, Bubun; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o875 - o876
• a: 7.6168 ± 0.0006 Å
• b: 9.9967 ± 0.0005 Å
• c: 11.7888 ± 0.0006 Å
• α: 105.283 ± 0.005°
• β: 99.416 ± 0.005°
• γ: 92.221 ± 0.005°
• Cell volume: 851.05 ± 0.09 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: 0.0797
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes