Information card for entry 2240816

Structure parameters

• Chemical name: 6-Amino-4-(3-bromo-4-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile dimethyl sulfoxide solvate
• Formula: C17 H19 Br N4 O3 S
• Calculated formula: C17 H19 Br N4 O3 S
• SMILES: Brc1cc(C2C(=C(Oc3n[nH]c(c23)C)N)C#N)ccc1OC.S(=O)(C)C
• Title of publication: Crystal structure of 6-amino-4-(3-bromo-4-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile dimethyl sulfoxide monosolvate
• Authors of publication: Yousuf, Sammer; Bano, Huma; Muhammad, Munira Taj; Khan, Khalid Mohammed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o453 - o454
• a: 13.4982 ± 0.0006 Å
• b: 8.347 ± 0.0004 Å
• c: 17.7173 ± 0.0008 Å
• α: 90°
• β: 101.51 ± 0.001°
• γ: 90°
• Cell volume: 1956.06 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes