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Information card for entry 2232845
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| Coordinates | 2232845.cif |
|---|---|
| Structure factors | 2232845.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(3-Oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetic acid |
|---|---|
| Formula | C9 H7 N O3 S |
| Calculated formula | C9 H7 N O3 S |
| SMILES | S1N(C(=O)c2c1cccc2)CC(=O)O |
| Title of publication | 2-(3-Oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetic acid |
| Authors of publication | Wang, Xiang-hui; Yang, Jian-Xin; You, Cheng-hang; Tan, Xue-mei; Lin, Qiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3295 |
| a | 4.7774 ± 0.0011 Å |
| b | 11.367 ± 0.003 Å |
| c | 16.159 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 877.5 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0372 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.0676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2232845.cif 2232845.hkl |
| 181250 | 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 2/23/28. |
2232845.cif 2232845.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. |
2232845.cif 2232845.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232845.cif 2232845.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. | 2232845.cif 2232845.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232845.cif 2232845.hkl |
| 31726 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232845 via cif-deposit CGI script. |
2232845.cif |
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Users of the data should acknowledge the original authors of the
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