Information card for entry 2217182

Structure parameters

• Chemical name: 3-tert-Butyl-4-oxo-3,4-dihydrophthalazin-1-yl 3,5-dimethylbenzoate
• Formula: C21 H22 N2 O3
• Calculated formula: C21 H22 N2 O3
• SMILES: Cc1cc(C)cc(c1)C(=O)Oc1c2ccccc2c(=O)n(C(C)(C)C)n1
• Title of publication: 3-<i>tert</i>-Butyl-4-oxo-3,4-dihydrophthalazin-1-yl 3,5-dimethylbenzoate
• Authors of publication: Dao-Xin Wu; Zheng-Wang Chen; Ye-Guo Ren; Ming-Zhi Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o8 - o8
• a: 8.7974 ± 0.0002 Å
• b: 18.7622 ± 0.0004 Å
• c: 11.7405 ± 0.0003 Å
• α: 90°
• β: 92.634 ± 0.002°
• γ: 90°
• Cell volume: 1935.82 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes