Information card for entry 2005159

Structure parameters

• Chemical name: Z-2-Phenyl-4-[(S)-2,2-dimethyl-1,3-dioxolan-4-ylmethylen]-5(4H)-oxazolone.
• Formula: C15 H15 N O4
• Calculated formula: C15 H15 N O4
• SMILES: O1[C@@H](/C=C2\N=C(OC2=O)c2ccccc2)COC1(C)C
• Title of publication: (<i>Z</i>)-4-[(<i>S</i>)-2,2-Dimethyl-1,3-dioxolan-4-ylmethylidene]-2-phenyl-1,3-oxazol-5(4<i>H</i>)-one
• Authors of publication: Buñuel, E.; Cativiela, C.; Díaz-de-Villegas, M. D.; Gálvez, J. A.; Jiménez, A. I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1810 - 1813
• a: 10.156 ± 0.001 Å
• b: 10.751 ± 0.002 Å
• c: 13.007 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1420.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.1561
• Weighted residual factors for significantly intense reflections: 0.1363
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No