Information card for entry 2241782

Structure parameters

• Common name: Glycidamide
• Chemical name: Oxirane-2-carboxamide
• Formula: C3 H5 N O2
• Calculated formula: C3 H5 N O2
• SMILES: C(=O)(C1CO1)N
• Title of publication: Crystal structure of glycidamide: the mutagenic and genotoxic metabolite of acrylamide
• Authors of publication: Hemgesberg, Melanie N.; Bonck, Thorsten; Merz, Karl-Heinz; Sun, Yu; Schrenk, Dieter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1179 - 1182
• a: 15.5186 ± 0.0007 Å
• b: 5.1007 ± 0.0002 Å
• c: 10.925 ± 0.0005 Å
• α: 90°
• β: 107.651 ± 0.005°
• γ: 90°
• Cell volume: 824.06 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes