Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229675
Preview
| Coordinates | 2229675.cif |
|---|---|
| Structure factors | 2229675.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 4-{[(4-Methylphenyl)sulfonyl]amino}benzoic acid |
|---|---|
| Chemical name | 4-{[(4-Methylphenyl)sulfonyl]amino}benzoic acid |
| Formula | C14 H13 N O4 S |
| Calculated formula | C14 H13 N O4 S |
| SMILES | c1(ccc(cc1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C |
| Title of publication | 4-{[(4-Methylphenyl)sulfonyl]amino}benzoic acid |
| Authors of publication | Mustafa, Ghulam; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Sharif, Shahzad; Arshad, Muhammad Nadeem |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o1018 |
| a | 5.1588 ± 0.0002 Å |
| b | 6.9277 ± 0.0002 Å |
| c | 20.035 ± 0.0006 Å |
| α | 83.574 ± 0.001° |
| β | 86.357 ± 0.001° |
| γ | 72.824 ± 0.001° |
| Cell volume | 679.44 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1313 |
| Weighted residual factors for all reflections included in the refinement | 0.1467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229675.cif 2229675.hkl |
| 181217 | 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 2/22/96. |
2229675.cif 2229675.hkl |
| 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. |
2229675.cif 2229675.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229675.cif 2229675.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. | 2229675.cif 2229675.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229675.cif 2229675.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229675.cif 2229675.hkl |
| 19141 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229675 via cif-deposit CGI script. |
2229675.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.