Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228634
Preview
| Coordinates | 2228634.cif |
|---|---|
| Structure factors | 2228634.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(Methylsulfinyl)benzamide |
|---|---|
| Formula | C8 H9 N O2 S |
| Calculated formula | C8 H9 N O2 S |
| SMILES | S(=O)(c1ccccc1C(=O)N)C |
| Title of publication | 2-(Methylsulfinyl)benzamide |
| Authors of publication | Yan, Zhou |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3311 |
| a | 11.8497 ± 0.0005 Å |
| b | 5.0376 ± 0.0002 Å |
| c | 14.8598 ± 0.0006 Å |
| α | 90° |
| β | 104.856 ± 0.004° |
| γ | 90° |
| Cell volume | 857.39 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0365 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (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 2/22/86. |
2228634.cif 2228634.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. |
2228634.cif 2228634.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228634.cif 2228634.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. | 2228634.cif 2228634.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228634.cif 2228634.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228634.cif 2228634.hkl |
| 5807 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228632, 2228633, 2228634, 2228635, 2228636, 2228637 via cif-deposit CGI script. |
2228634.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.