Information card for entry 2001237

Structure parameters

• Chemical name: dimethyl 2-[o-(3,5-dimethylpyrazolyl)anilino]-3-methoxymaleate
• Formula: C18 H21 N3 O5
• Calculated formula: C18 H21 N3 O5
• SMILES: COC(=O)C(=C(\C(=O)OC)OC)/Nc1ccccc1n1nc(cc1C)C
• Title of publication: Structure of dimethyl 2-[<i>o</i>-(3,5-dimethyl-1-pyrazolyl)anilino]-3-methoxymaleate
• Authors of publication: Sardone, N.; Oberti, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1976 - 1978
• a: 12.575 ± 0.001 Å
• b: 8.489 ± 0.001 Å
• c: 17.867 ± 0.002 Å
• α: 90°
• β: 92.76 ± 0.01°
• γ: 90°
• Cell volume: 1905.1 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.061
• Residual factor for significantly intense reflections: 0.047
• Goodness-of-fit parameter for significantly intense reflections: 0.9575
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No