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Information card for entry 1550648
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| Coordinates | 1550648.cif |
|---|---|
| Structure factors | 1550648.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-1-benzoyl-5-benzylidene-2-hydroxy-4-oxo-4,5-dihydro-1<i>H</i>-pyrrole-3-carbonitrile |
|---|---|
| Formula | C19 H12 N2 O3 |
| Calculated formula | C19 H12 N2 O3 |
| SMILES | O=C(N1/C(C(=O)C(=C1O)C#N)=C\c1ccccc1)c1ccccc1 |
| Title of publication | (<i>Z</i>)-1-Benzoyl-5-benzylidene-2-hydroxy-4-oxo-4,5-dihydro-1<i>H</i>-pyrrole-3-carbonitrile |
| Authors of publication | Onami, Yuika; Siddaraju, Budanur P.; Anilkumar, Haleyur G.; Yathirajan, Hemmige S.; Haraguchi, Tomoyuki; Akitsu, Takashiro |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 2 |
| Pages of publication | x190220 |
| a | 10.432 ± 0.002 Å |
| b | 11.297 ± 0.002 Å |
| c | 12.688 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1495.3 ± 0.5 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0731 |
| Residual factor for significantly intense reflections | 0.0713 |
| Weighted residual factors for significantly intense reflections | 0.1716 |
| Weighted residual factors for all reflections included in the refinement | 0.1732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213815 (current) | 2019-02-23 | cif/ hkl/ Adding structures of 1550648 via cif-deposit CGI script. |
1550648.cif 1550648.hkl |
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Users of the data should acknowledge the original authors of the
structural data.