Information card for entry 7150033

Structure parameters

• Formula: C8 H12 N2 O5
• Calculated formula: C8 H12 N2 O5
• SMILES: O=C1N[C@@H](C[C@H](N1)C(=O)OC)C(=O)OC.O=C1N[C@H](C[C@@H](N1)C(=O)OC)C(=O)OC
• Title of publication: Experimental charge density of a potential DHO synthetase inhibitor: dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate.
• Authors of publication: Hibbs, David E.; Overgaard, Jacob; Howard, Siân T; Nguyen, Thanh Ha
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 441 - 447
• a: 7.4377 ± 0.0002 Å
• b: 8.3035 ± 0.0002 Å
• c: 9.2515 ± 0.0003 Å
• α: 73.265 ± 0.002°
• β: 67.994 ± 0.002°
• γ: 71.219 ± 0.002°
• Cell volume: 492.34 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No