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Information card for entry 2235084
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| Coordinates | 2235084.cif |
|---|---|
| Structure factors | 2235084.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 2-butyl-4-hydroxy-1,1-dioxo-2<i>H</i>-1,2-benzothiazine-3-carboxylate |
|---|---|
| Formula | C14 H17 N O5 S |
| Calculated formula | C14 H17 N O5 S |
| SMILES | S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)OC)CCCC |
| Title of publication | Methyl 2-butyl-4-hydroxy-1,1-dioxo-2<i>H</i>-1,2-benzothiazine-3-carboxylate |
| Authors of publication | Arshad, Muhammad Nadeem; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Ahmed, Waseem; Asiri, Abdullah M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1663 |
| a | 25.173 ± 0.007 Å |
| b | 9.28 ± 0.002 Å |
| c | 12.531 ± 0.003 Å |
| α | 90° |
| β | 91.741 ± 0.003° |
| γ | 90° |
| Cell volume | 2926 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0741 |
| Residual factor for significantly intense reflections | 0.0695 |
| Weighted residual factors for significantly intense reflections | 0.2068 |
| Weighted residual factors for all reflections included in the refinement | 0.2097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| 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. |
2235084.cif 2235084.hkl |
| 181272 | 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 2/23/50. |
2235084.cif 2235084.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. |
2235084.cif 2235084.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235084.cif 2235084.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235084.cif 2235084.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. | 2235084.cif 2235084.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235084.cif 2235084.hkl |
| 61732 | 2012-07-05 | cif/ Adding structures of 2235084 via cif-deposit CGI script. |
2235084.cif |
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Users of the data should acknowledge the original authors of the
structural data.