Information card for entry 2107461

Structure parameters

• Common name: (1)
• Formula: C9 H7 N O4
• Calculated formula: C9 H7 N O4
• SMILES: o1c2ccccc2n(c1=O)CC(=O)O
• Title of publication: Charge density of the biologically active molecule (2-oxo-1,3-benzoxazol-3(2<i>H</i>)-yl)acetic acid
• Authors of publication: Wang, Ai; Ashurov, Jamshid; Ibragimov, Aziz; Wang, Ruimin; Mouhib, Halima; Mukhamedov, Nasir; Englert, Ulli
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 142 - 150
• a: 12.76 ± 0.0002 Å
• b: 8.0593 ± 0.0001 Å
• c: 16.6668 ± 0.0002 Å
• α: 90°
• β: 104.61 ± 0.0005°
• γ: 90°
• Cell volume: 1658.53 ± 0.04 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: 0.0677
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes