Information card for entry 2243529

Structure parameters

• Chemical name: 2-(2-Nitrophenyl)-4<i>H</i>-chromen-4-one
• Formula: C15 H9 N O4
• Calculated formula: C15 H9 N O4
• SMILES: O1C(c2c(N(=O)=O)cccc2)=CC(=O)c2c1cccc2
• Title of publication: Structural (at 100K) and DFT studies of 2'-nitroflavone
• Authors of publication: Oskolkov, Evgenii; Kornilova, Tatiana; Chavez, Preciosa America; Tillotson, John P.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1417 - 1420
• a: 8.079 ± 0.007 Å
• b: 20.134 ± 0.017 Å
• c: 7.915 ± 0.007 Å
• α: 90°
• β: 116.647 ± 0.018°
• γ: 90°
• Cell volume: 1150.7 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0384
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes