Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2225928
Preview
| Coordinates | 2225928.cif |
|---|---|
| Structure factors | 2225928.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>tert</i>-Butyl 4-isopropyl-2-oxo-6-phenyl-3,4-dihydro-2<i>H</i>-pyran-3-carboxylate |
|---|---|
| Formula | C19 H24 O4 |
| Calculated formula | C19 H24 O4 |
| SMILES | O=C1OC(=C[C@H]([C@@H]1C(=O)OC(C)(C)C)C(C)C)c1ccccc1.O=C1OC(=C[C@@H]([C@H]1C(=O)OC(C)(C)C)C(C)C)c1ccccc1 |
| Title of publication | <i>tert</i>-Butyl 4-isopropyl-2-oxo-6-phenyl-3,4-dihydro-2<i>H</i>-pyran-3-carboxylate |
| Authors of publication | Chen, Wei; Yu, Miao; Li, Si; Jiao, Ning |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1103 |
| a | 8.6163 ± 0.0009 Å |
| b | 10.888 ± 0.001 Å |
| c | 11.261 ± 0.001 Å |
| α | 68.393 ± 0.002° |
| β | 79.118 ± 0.002° |
| γ | 67.998 ± 0.002° |
| Cell volume | 909.09 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1491 |
| Weighted residual factors for all reflections included in the refinement | 0.1582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181180 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/59. |
2225928.cif 2225928.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225928.cif 2225928.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225928.cif 2225928.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2225928.cif 2225928.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225928.cif 2225928.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2225928.cif 2225928.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225928.cif 2225928.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225928.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.