Information card for entry 2237613

Structure parameters

• Chemical name: 3-(4-Nitrobenzyl)-4<i>H</i>-chromen-4-one
• Formula: C16 H11 N O4
• Calculated formula: C16 H11 N O4
• SMILES: o1c2c(c(=O)c(c1)Cc1ccc(N(=O)=O)cc1)cccc2
• Title of publication: 3-(4-Nitrobenzyl)-4<i>H</i>-chromen-4-one
• Authors of publication: Gopaul, Kaalin; Koorbanally, Neil Anthony; Shaikh, Mahidansha M.; Ramjugernath, Deresh; Su, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o513
• a: 4.9246 ± 0.0009 Å
• b: 10.016 ± 0.0019 Å
• c: 25.907 ± 0.005 Å
• α: 90°
• β: 92.845 ± 0.004°
• γ: 90°
• Cell volume: 1276.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0585
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes