Information card for entry 8101936

Structure parameters

• Chemical name: dimethyl-(2E)-2-[(tert-butylamino)(1,3-dimethyl-2,4,6- trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]but-2-enedioate
• Formula: C17 H23 N3 O7
• Calculated formula: C17 H23 N3 O7
• SMILES: O=C1N(C(=O)C(C(=O)N1C)=C(NC(C)(C)C)\C(=C/C(=O)OC)C(=O)OC)C
• Title of publication: Crystal structure of dimethyl (2E)-2-[(tert-butylamino)-(1,3-dimethyl- 2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]but-2-enedioate, C~17~H~23~N~3~O~7~
• Authors of publication: Zonouzi, A.; Rahmani, H.; Samareh Afsari, H.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 2
• Pages of publication: 133 - 134
• a: 15.231 ± 0.003 Å
• b: 15.641 ± 0.003 Å
• c: 7.8003 ± 0.0016 Å
• α: 90°
• β: 97.53 ± 0.03°
• γ: 90°
• Cell volume: 1842.2 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0709
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No