Information card for entry 2222426

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-5-(3,4-dimethoxyphenethyl)-6,7-dihydropyrazolo[1,5- <i>a</i>]pyrazin-4(5<i>H</i>)-one
• Formula: C22 H22 Cl N3 O3
• Calculated formula: C22 H22 Cl N3 O3
• SMILES: Clc1ccc(cc1)c1nn2c(c1)C(=O)N(CC2)CCc1ccc(OC)c(OC)c1
• Title of publication: 2-(4-Chlorophenyl)-5-(3,4-dimethoxyphenethyl)-6,7-dihydropyrazolo[1,5-<i>a</i>]pyrazin-4(5<i>H</i>)-one
• Authors of publication: Zhang, Jin-Hua; Zuo, Hua; Xie, Yong-Sheng; Zhao, Bao-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1457
• a: 7.1709 ± 0.0004 Å
• b: 10.6982 ± 0.0005 Å
• c: 13.9169 ± 0.0006 Å
• α: 81.156 ± 0.003°
• β: 77.15 ± 0.002°
• γ: 72.278 ± 0.002°
• Cell volume: 987.24 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0612
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes