Information card for entry 7201798

Structure parameters

• Formula: C6 H5 N O3
• Calculated formula: C6 H5 N O3
• SMILES: c1ccc(C(=O)C(=O)N)o1
• Title of publication: Crystal structures and characterization of the polymorphs of (2-furyl)oxoacetamide
• Authors of publication: Barsky, Inna; Bernstein, Joel
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 669
• a: 39.698 ± 0.016 Å
• b: 48.359 ± 0.019 Å
• c: 3.8476 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7386 ± 5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No