Information card for entry 2217966

Structure parameters

• Chemical name: 6-Amino-1-benzyl-4-(4-chlorophenyl)-3-(4-pyridyl)-1,4- dihydropyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile
• Formula: C25 H18 Cl N5 O
• Calculated formula: C25 H18 Cl N5 O
• SMILES: N#CC1=C(N)Oc2c(C1c1ccc(cc1)Cl)c(nn2Cc1ccccc1)c1ccncc1
• Title of publication: 6-Amino-1-benzyl-4-(4-chlorophenyl)-3-(4-pyridyl)-1,4-dihydropyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile
• Authors of publication: Lehmann, Frank; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o701
• a: 5.7021 ± 0.0011 Å
• b: 17.795 ± 0.003 Å
• c: 21.056 ± 0.009 Å
• α: 90°
• β: 90.954 ± 0.008°
• γ: 90°
• Cell volume: 2136.2 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1828
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes