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Information card for entry 2242678
Preview
Coordinates | 2242678.cif |
---|---|
Structure factors | 2242678.hkl |
Original IUCr paper | HTML |
Chemical name | (<i>E</i>)-3-(1<i>H</i>-indol-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one hemihydrate |
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Formula | C17 H13 N2 O3.5 |
Calculated formula | C17 H13 N2 O3.5 |
SMILES | O.O=C(/C=C/c1[nH]c2ccccc2c1)c1ccc(N(=O)=O)cc1 |
Title of publication | Crystal structure and optical spectroscopic analyses of (<i>E</i>)-3-(1<i>H</i>-indol-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one hemihydrate |
Authors of publication | Zaini, Muhamad Fikri; Razak, Ibrahim Abdul; Khairul, Wan Mohd; Arshad, Suhana |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 11 |
Pages of publication | 1589 - 1594 |
a | 14.835 ± 0.007 Å |
b | 6.453 ± 0.002 Å |
c | 28 ± 0.011 Å |
α | 90° |
β | 93.505 ± 0.01° |
γ | 90° |
Cell volume | 2675.4 ± 1.8 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1274 |
Residual factor for significantly intense reflections | 0.061 |
Weighted residual factors for significantly intense reflections | 0.1419 |
Weighted residual factors for all reflections included in the refinement | 0.1898 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
218928 (current) | 2019-09-30 | cif/2 Fixing Z values and formulae |
2242678.cif 2242678.hkl |
211494 | 2018-10-17 | cif/ hkl/ Adding structures of 2242678 via cif-deposit CGI script. |
2242678.cif 2242678.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.