Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234313
Preview
| Coordinates | 2234313.cif |
|---|---|
| Structure factors | 2234313.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>S</i>-Phenyl 4-methoxybenzothioate |
|---|---|
| Formula | C14 H12 O2 S |
| Calculated formula | C14 H12 O2 S |
| SMILES | S(C(=O)c1ccc(OC)cc1)c1ccccc1 |
| Title of publication | <i>S</i>-Phenyl 4-methoxybenzothioate |
| Authors of publication | El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; El-Subbagh, Hussein I.; Chantrapromma, Suchada; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1074 - o1075 |
| a | 5.4478 ± 0.0002 Å |
| b | 8.2149 ± 0.0003 Å |
| c | 27.3841 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1225.52 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0998 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1604 |
| Weighted residual factors for all reflections included in the refinement | 0.1986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.221 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234313.cif 2234313.hkl |
| 181265 | 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 2/23/43. |
2234313.cif 2234313.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. |
2234313.cif 2234313.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2234313.cif 2234313.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234313.cif 2234313.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. | 2234313.cif 2234313.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234313.cif 2234313.hkl |
| 55584 | 2012-05-05 | cif/ Adding structures of 2234313 via cif-deposit CGI script. |
2234313.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.