Information card for entry 2108996

Structure parameters

• Formula: C12 H16 N2 O5
• Calculated formula: C12 H16 N2 O5
• SMILES: o1nc(c(c1)C(=O)O)C1CN(C1)C(=O)OC(C)(C)C
• Title of publication: Polymorphic transition due to grinding: the case of 3-[1-(<i>tert</i>-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid
• Authors of publication: Konovalova, Irina S.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Chalyk, Bohdan A.; Shishkina, Svitlana V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3 Part 2
• a: 16.0117 ± 0.0009 Å
• b: 9.6657 ± 0.0009 Å
• c: 17.4382 ± 0.0009 Å
• α: 90°
• β: 101.948 ± 0.007°
• γ: 90°
• Cell volume: 2640.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No