Information card for entry 7151386

Structure parameters

• Common name: 1-(2-hydroxy-5-nitrophenyl)ethanone
• Chemical name: 1-(2-hydroxy-5-nitrophenyl)ethanone
• Formula: C8 H7 N O4
• Calculated formula: C8 H7 N O4
• SMILES: c1(c(cc(cc1)N(=O)=O)C(=O)C)O
• Title of publication: X‒N Charge density analysis of the hydrogen bonding motif in 1-(2-hydroxy-5-nitrophenyl)ethanoneElectronic supplementary information (ESI) available: multipole population coefficients and pseudoatom parameterization. See http://www.rsc.org/suppdata/ob/b2/b211683a/
• Authors of publication: Hibbs, David E.; Overgaard, Jacob; Piltz, Ross O.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 7
• Pages of publication: 1191
• a: 15.1929 ± 0.0006 Å
• b: 7.2142 ± 0.0003 Å
• c: 7.2588 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 795.6 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.235 Å
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No