Information card for entry 2211347

Structure parameters

• Chemical name: 6-methoxy-1,3-benzoxazolin-2(3H)-one
• Formula: C8 H7 N O3
• Calculated formula: C8 H7 N O3
• SMILES: O=C1Oc2c(N1)ccc(OC)c2
• Title of publication: 6-Methoxy-1,3-benzoxazol-2(3<i>H</i>)-one
• Authors of publication: D. Gayathri; M. Jeyam; N. Raaman; D. Velmurugan; K. Ravikumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5950 - o5952
• a: 12.4251 ± 0.0012 Å
• b: 3.9154 ± 0.0004 Å
• c: 16.0231 ± 0.0016 Å
• α: 90°
• β: 108.796 ± 0.002°
• γ: 90°
• Cell volume: 737.94 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes