Information card for entry 2009411

Structure parameters

• Chemical name: methyl 5-benzoyl-1-(2-methoxycarbonylphenyl)-2-pyrazoline-3-carboxylate
• Formula: C20 H18 N2 O5
• Calculated formula: C20 H18 N2 O5
• SMILES: O(C(=O)c1c(N2N=C(CC2C(=O)c2ccccc2)C(=O)OC)cccc1)C
• Title of publication: Structure of two 1,3,5-substituted 2-pyrazolines, C~20~H~18~N~2~O~5~ and C~20~H~20~N~2~O~5~
• Authors of publication: Pilati, T.; Casalone, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 88 - 91
• a: 8.634 ± 0.001 Å
• b: 10.31 ± 0.001 Å
• c: 10.493 ± 0.001 Å
• α: 84.15 ± 0.01°
• β: 81.32 ± 0.01°
• γ: 76.41 ± 0.01°
• Cell volume: 895.35 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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 significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for significantly intense reflections: 2.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No