Information card for entry 1504631

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-1,2-bis(isopropoxycarbonyl)- 2,3-dihydro-1H-pyrazole-4-carboxylic acid
• Formula: C18 H21 Br N2 O6
• Calculated formula: C18 H21 Br N2 O6
• SMILES: Brc1ccc(C2C(=CN(C(=O)OC(C)C)N2C(=O)OC(C)C)C(=O)O)cc1
• 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: 9.9179 ± 0.0008 Å
• b: 9.9305 ± 0.0008 Å
• c: 12.1617 ± 0.001 Å
• α: 104.407 ± 0.001°
• β: 91.457 ± 0.001°
• γ: 116.62 ± 0.001°
• Cell volume: 1024.11 ± 0.14 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0747
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No