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Information card for entry 1545621
Preview
Coordinates | 1545621.cif |
---|---|
Structure factors | 1545621.hkl |
Original IUCr paper | HTML |
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 |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
194415 (current) | 2017-03-22 | cif/ hkl/ Adding structures of 1545621 via cif-deposit CGI script. |
1545621.cif 1545621.hkl |
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Users of the data should acknowledge the original authors of the
structural data.