Information card for entry 1508391

Structure parameters

• Formula: C18 H13 Cl N2 O4
• Calculated formula: C18 H13 Cl N2 O4
• SMILES: c1(ccc(cc1)Cl)C(=O)Oc1cc(C(=O)OC)nn1c1ccccc1
• Title of publication: Simple and Efficient One-Pot Synthesis, Spectroscopic Characterization and Crystal Structure of Methyl 5-(4-Chlorobenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
• Authors of publication: Khan, Imtiaz; White, Jonathan M.
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 967 - 973
• a: 6.6491 ± 0.0003 Å
• b: 7.9627 ± 0.0006 Å
• c: 30.621 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1621.2 ± 0.3 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No