Information card for entry 2237464

Structure parameters

• Chemical name: 3-(3-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)Cc1cc(N(=O)=O)ccc1)cccc2
• Title of publication: 3-(3-Nitrobenzyl)-4<i>H</i>-chromen-4-one
• Authors of publication: Gopaul, Kaalin; Koorbanally, Neil Anthony; Shaikh, Mahidansha; Su, Hong; Ramjugernath, Deresh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o364
• a: 4.6082 ± 0.0003 Å
• b: 10.4219 ± 0.0006 Å
• c: 26.4468 ± 0.0017 Å
• α: 90°
• β: 90.428 ± 0.001°
• γ: 90°
• Cell volume: 1270.1 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes