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Information card for entry 1502759
Preview
| Coordinates | 1502759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C15 H16 O2 S |
|---|---|
| Calculated formula | C15 H12 O2 S |
| SMILES | S(C(=O)/C=C/c1ccc(O)cc1)c1ccccc1 |
| Title of publication | Photochemical reaction of p-hydroxycinnamic-thiophenyl ester in the microcrystalline state. |
| Authors of publication | Usman, Anwar; Asahi, Tsuyoshi; Sugiyama, Teruki; Masuhara, Hiroshi; Tohnai, Norimitsu; Miyata, Mikiji |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 45 |
| Pages of publication | 14233 - 14240 |
| a | 16.5638 ± 0.0003 Å |
| b | 7.514 ± 0.0001 Å |
| c | 20.8421 ± 0.0004 Å |
| α | 90° |
| β | 99.4965 ± 0.0013° |
| γ | 90° |
| Cell volume | 2558.47 ± 0.08 Å3 |
| Cell temperature | 93.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for all reflections included in the refinement | 0.1915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1502759.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1502759.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502759.cif |
| 36706 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502759 via cif-deposit CGI script. |
1502759.cif |
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Users of the data should acknowledge the original authors of the
structural data.