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Information card for entry 1504629
Preview
| Coordinates | 1504629.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,2-Bis(isopropoxycarbonyl)-3-phenyl-2,3- dihydro-1H-pyrazole-4-carboxylic acid |
|---|---|
| Formula | C18 H22 N2 O6 |
| Calculated formula | C18 H22 N2 O6 |
| SMILES | C1=C(C(c2ccccc2)N(C(=O)OC(C)C)N1C(=O)OC(C)C)C(=O)O |
| Title of publication | Dimethyl sulfide induced [3+2] annulation strategy: an efficient synthesis of functionalized dihydropyrazole derivatives using the Baylis-Hillman bromides. |
| Authors of publication | Basavaiah, Deevi; Roy, Suparna |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 9 |
| Pages of publication | 1819 - 1821 |
| a | 9.045 ± 0.003 Å |
| b | 9.53 ± 0.003 Å |
| c | 12.203 ± 0.003 Å |
| α | 103.908 ± 0.004° |
| β | 93.891 ± 0.004° |
| γ | 114.008 ± 0.004° |
| Cell volume | 916.3 ± 0.5 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504629.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504629.cif |
| 42236 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504629, 1504630, 1504631 via cif-deposit CGI script. |
1504629.cif |
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Users of the data should acknowledge the original authors of the
structural data.