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Information card for entry 2231442
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| Coordinates | 2231442.cif |
|---|---|
| Structure factors | 2231442.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 4-hydroxy-2-methoxycarbonylmethyl-1,1-dioxo-1,2-dihydro-1λ^6^,2-benzothiazine-3-carboxylate |
|---|---|
| Formula | C13 H13 N O7 S |
| Calculated formula | C13 H13 N O7 S |
| SMILES | COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC(=O)OC |
| Title of publication | Methyl 4-hydroxy-2-methoxycarbonylmethyl-1,1-dioxo-1,2-dihydro-1λ^6^,2-benzothiazine-3-carboxylate |
| Authors of publication | Arshad, Muhammad Nadeem; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Ahmad, Sheikh Asrar; Rafique, H. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2527 |
| a | 8.9128 ± 0.0014 Å |
| b | 12.414 ± 0.002 Å |
| c | 13.443 ± 0.002 Å |
| α | 79.784 ± 0.002° |
| β | 72.981 ± 0.003° |
| γ | 88.503 ± 0.003° |
| Cell volume | 1399.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (current) | 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 2/23/14. |
2231442.cif 2231442.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. |
2231442.cif 2231442.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231442.cif 2231442.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231442.cif 2231442.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. | 2231442.cif 2231442.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231442.cif 2231442.hkl |
| 27567 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231442 via cif-deposit CGI script. |
2231442.cif |
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Users of the data should acknowledge the original authors of the
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