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Information card for entry 2238381
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| Coordinates | 2238381.cif |
|---|---|
| Structure factors | 2238381.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[4-(Heptyloxy)benzoyloxy]phenyl 2-oxo-7-trifluoromethyl-2<i>H</i>-chromene-3-carboxylate |
|---|---|
| Formula | C31 H27 F3 O7 |
| Calculated formula | C31 H27 F3 O7 |
| SMILES | CCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)OC(=O)c1cc2ccc(cc2oc1=O)C(F)(F)F |
| Title of publication | 4-[4-(Heptyloxy)benzoyloxy]phenyl 2-oxo-7-trifluoromethyl-2<i>H</i>-chromene-3-carboxylate |
| Authors of publication | Devarajegowda, H. C.; Palakshamurthy, B. S.; Harishkumar, H. N.; Suchetan, P. A.; Sreenivasa, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1355 - o1356 |
| a | 5.681 ± 0.0003 Å |
| b | 16.036 ± 0.002 Å |
| c | 16.2954 ± 0.0018 Å |
| α | 68.94 ± 0.012° |
| β | 88.914 ± 0.006° |
| γ | 88.486 ± 0.007° |
| Cell volume | 1384.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1429 |
| Residual factor for significantly intense reflections | 0.1044 |
| Weighted residual factors for significantly intense reflections | 0.2655 |
| Weighted residual factors for all reflections included in the refinement | 0.3162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/83. |
2238381.cif 2238381.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238381.cif 2238381.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238381.cif 2238381.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238381.cif 2238381.hkl |
| 88224 | 2013-09-04 | cif/ Adding structures of 2238381 via cif-deposit CGI script. |
2238381.cif |
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