Information card for entry 2018388

Structure parameters

• Common name: orotic acid dimethyl sulfoxide monosolvate
• Chemical name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid dimethyl sulfoxide monosolvate
• Formula: C7 H10 N2 O5 S
• Calculated formula: C7 H10 N2 O5 S
• SMILES: N1C(=O)C=C(C(=O)O)NC1=O.CS(=O)C
• Title of publication: Conformational studies of hydantoin-5-acetic acid and orotic acid
• Authors of publication: Gerhardt, Valeska; Tutughamiarso, Maya; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o92 - o98
• a: 9.371 ± 0.0006 Å
• b: 5.9752 ± 0.0003 Å
• c: 17.8433 ± 0.0013 Å
• α: 90°
• β: 97.447 ± 0.006°
• γ: 90°
• Cell volume: 990.68 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes