Information card for entry 2225853

Structure parameters

• Chemical name: (4-Chlorophenyl)[1-(4-methoxyphenyl)-3-(5-nitro-2-furyl)-1<i>H</i>- pyrazol-4-yl]methanone
• Formula: C21 H14 Cl N3 O5
• Calculated formula: C21 H14 Cl N3 O5
• SMILES: Clc1ccc(cc1)C(=O)c1c(nn(c1)c1ccc(OC)cc1)c1oc(N(=O)=O)cc1
• Title of publication: (4-Chlorophenyl)[1-(4-methoxyphenyl)-3-(5-nitro-2-furyl)-1<i>H</i>-pyrazol-4-yl]methanone
• Authors of publication: Goh, Jia Hao; Fun, Hoong-Kun; Nithinchandra; Kalluraya, B.; Rai, N. Satheesh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1063 - o1064
• a: 9.5589 ± 0.0008 Å
• b: 9.6603 ± 0.0008 Å
• c: 10.6401 ± 0.0009 Å
• α: 95.523 ± 0.002°
• β: 91.074 ± 0.002°
• γ: 107.706 ± 0.002°
• Cell volume: 930.44 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes