Information card for entry 2225927

Structure parameters

• Chemical name: 4-{[(4<i>Z</i>)-5-Oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate
• Formula: C18 H13 N O4
• Calculated formula: C18 H13 N O4
• SMILES: O=C(Oc1ccc(cc1)/C=C1\N=C(OC1=O)c1ccccc1)C
• Title of publication: 4-{[(4<i>Z</i>)-5-Oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate
• Authors of publication: Baldaniya, Bharat B.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1175
• a: 13.3507 ± 0.0015 Å
• b: 3.9443 ± 0.0009 Å
• c: 28.527 ± 0.005 Å
• α: 90°
• β: 98.025 ± 0.011°
• γ: 90°
• Cell volume: 1487.5 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes