Information card for entry 2221012

Structure parameters

• Chemical name: [1-(3-Nitrophenyl)-2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazin-3- ylidine]malonaldehyde
• Formula: C21 H14 N2 O5
• Calculated formula: C21 H14 N2 O5
• SMILES: O1C(=C(C=O)C=O)NC(c2c1ccc1ccccc21)c1cccc(N(=O)=O)c1
• Title of publication: [1-(3-Nitrophenyl)-2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazin-3-ylidine]malonaldehyde
• Authors of publication: NizamMohideen, M.; SubbiahPandi, A.; Selvam, N. Panneer; Perumal, P. T.; Damodiran, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o582
• a: 7.9191 ± 0.0004 Å
• b: 23.3876 ± 0.0011 Å
• c: 9.6199 ± 0.0005 Å
• α: 90°
• β: 104.632 ± 0.002°
• γ: 90°
• Cell volume: 1723.91 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes