Information card for entry 1504629

Structure parameters

• Chemical name: 1,2-Bis(isopropoxycarbonyl)-3-phenyl-2,3- dihydro-1H-pyrazole-4-carboxylic acid
• Formula: C18 H22 N2 O6
• Calculated formula: C18 H22 N2 O6
• SMILES: C1=C(C(c2ccccc2)N(C(=O)OC(C)C)N1C(=O)OC(C)C)C(=O)O
• Title of publication: Dimethyl sulfide induced [3+2] annulation strategy: an efficient synthesis of functionalized dihydropyrazole derivatives using the Baylis-Hillman bromides.
• Authors of publication: Basavaiah, Deevi; Roy, Suparna
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1819 - 1821
• a: 9.045 ± 0.003 Å
• b: 9.53 ± 0.003 Å
• c: 12.203 ± 0.003 Å
• α: 103.908 ± 0.004°
• β: 93.891 ± 0.004°
• γ: 114.008 ± 0.004°
• Cell volume: 916.3 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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 all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No