Information card for entry 2018387

Structure parameters

• Common name: Hydantoin-5-acetic acid
• Chemical name: 2-(2,5-dioxoimidazolidin-4-yl)acetic acid
• Formula: C5 H6 N2 O4
• Calculated formula: C5 H6 N2 O4
• SMILES: N1C(=O)NC(=O)[C@H]1CC(=O)O
• 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: 7.6148 ± 0.0005 Å
• b: 8.5592 ± 0.0006 Å
• c: 9.3406 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 608.79 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes