Information card for entry 2200163

Structure parameters

• Chemical name: Ethyl 4-(2,3,5,6-tetrahydro-3,3-dimethyl-5,6-dioxo-1,2-cycloheptapyrazol-2-yl)- benzoate
• Formula: C19 H18 N2 O4
• Calculated formula: C19 H18 N2 O4
• SMILES: N1=C2C(=CC(=O)C(=O)C=C2)C(N1c1ccc(cc1)C(=O)OCC)(C)C
• Title of publication: Ethyl 4-(2,3,5,6-tetrahydro-3,3-dimethyl-5,6-dioxo-1,2-cycloheptapyrazol-2-yl)benzoate
• Authors of publication: Kubo, Kanji; Mori, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o328 - o329
• a: 19.028 ± 0.003 Å
• b: 19.166 ± 0.003 Å
• c: 9.4466 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3445.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.285
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes