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Information card for entry 1545041
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| Coordinates | 1545041.cif |
|---|---|
| Structure factors | 1545041.hkl |
| Original IUCr paper | HTML |
| Common name | Ethyl 2,2-dimethyl-4-oxo-6-phenyl-2,3-dihydro-4H-pyran-5-carboxylate |
|---|---|
| Chemical name | Ethyl 2,2-dimethyl-4-oxo-6-phenyl-2,3-dihydro-4H-pyran-5-carboxylate |
| Formula | C16 H17 Cl O4 |
| Calculated formula | C16 H17 Cl O4 |
| SMILES | Clc1ccc(cc1)C1=C(C(=O)CC(O1)(C)C)C(=O)OCC |
| Title of publication | Ethyl 6-(4-chlorophenyl)-2,2-dimethyl-4-oxo-3,4-dihydro-2<i>H</i>-pyran-5-carboxylate |
| Authors of publication | Sharmila, N.; Sundar, T. V.; Sakthivel, P.; Venkatesan, P. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x170034 |
| a | 10.4412 ± 0.0003 Å |
| b | 7.6959 ± 0.0002 Å |
| c | 20.2651 ± 0.0005 Å |
| α | 90° |
| β | 102.311 ± 0.002° |
| γ | 90° |
| Cell volume | 1590.95 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190497 (current) | 2017-01-14 | cif/ hkl/ Adding structures of 1545041 via cif-deposit CGI script. |
1545041.cif 1545041.hkl |
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Users of the data should acknowledge the original authors of the
structural data.