Information card for entry 2229905

Structure parameters

• Chemical name: 3-[2-(1<i>H</i>-1,3-benzodiazol-2-yl)ethyl]-1,3-oxazolidin-2-one
• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: c12ccccc1nc(CCN1C(=O)OCC1)[nH]2
• Title of publication: 3-[2-(1<i>H</i>-1,3-Benzodiazol-2-yl)ethyl]-1,3-oxazolidin-2-one
• Authors of publication: Brancatelli, Giovanna; Nicoló, Francesco; De Grazia, Sara; Monforte, Anna Maria; Chimirri, Alba
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1083
• a: 6.094 ± 0.0002 Å
• b: 18.157 ± 0.0006 Å
• c: 10.074 ± 0.0003 Å
• α: 90°
• β: 90.696 ± 0.001°
• γ: 90°
• Cell volume: 1114.59 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0343
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes