Information card for entry 1545621

Structure parameters

• Chemical name: 1-{[3-(Thiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1<i>H</i>-indole-2,3-dione
• Formula: C16 H12 N2 O3 S
• Calculated formula: C16 H12 N2 O3 S
• SMILES: s1c(C2=NOC(CN3c4ccccc4C(=O)C3=O)C2)ccc1
• Title of publication: 1-{[3-(Thiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1<i>H</i>-indole-2,3-dione
• Authors of publication: Rayni, Ibtissam; El Bakri, Youness; Sebhaoui, Jihad; El Bourakadi, Khadija; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170315
• a: 7.3834 ± 0.0002 Å
• b: 11.7331 ± 0.0003 Å
• c: 16.9144 ± 0.0004 Å
• α: 90°
• β: 101.731 ± 0.001°
• γ: 90°
• Cell volume: 1434.69 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes