Information card for entry 2202044

Structure parameters

• Chemical name: Dimethyl 1-(3-chloro-4-methylphenyl)pyrazole-3,4-dicarboxylate
• Formula: C14 H13 Cl N2 O4
• Calculated formula: C14 H13 Cl N2 O4
• SMILES: Clc1cc(n2nc(c(c2)C(=O)OC)C(=O)OC)ccc1C
• Title of publication: Dimethyl 1-(3-chloro-4-methylphenyl)pyrazole-3,4-dicarboxylate
• Authors of publication: Thamotharan, S.; Parthasarathi, V.; Sanyal, R.; Badami Bharati, V.; Linden, Anthony
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o44 - o45
• a: 8.2279 ± 0.0001 Å
• b: 15.1992 ± 0.0002 Å
• c: 11.6764 ± 0.0002 Å
• α: 90°
• β: 107.781 ± 0.0007°
• γ: 90°
• Cell volume: 1390.47 ± 0.03 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes