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Information card for entry 2236586
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| Coordinates | 2236586.cif |
|---|---|
| Structure factors | 2236586.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 7<i>H</i>-[1,2]Benzothiazolo[3,2-<i>b</i>]quinazoline 5,5-dioxide |
|---|---|
| Formula | C14 H10 N2 O2 S |
| Calculated formula | C14 H10 N2 O2 S |
| SMILES | c12ccccc1C1=Nc3c(CN1S2(=O)=O)cccc3 |
| Title of publication | 7<i>H</i>-[1,2]Benzothiazolo[3,2-<i>b</i>]quinazoline 5,5-dioxide |
| Authors of publication | Narayanan, Ponmudisettu; Karthikeyan, Subramani; Srinivasan, Panayancheri Coleppa; Sethusankar, Krishnan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3082 |
| a | 7.9389 ± 0.0002 Å |
| b | 13.146 ± 0.0004 Å |
| c | 22.7952 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2379.02 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236586.cif 2236586.hkl |
| 201979 | 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. |
2236586.cif 2236586.hkl |
| 181287 | 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 2/23/65. |
2236586.cif 2236586.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. |
2236586.cif 2236586.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236586.cif 2236586.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. | 2236586.cif 2236586.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236586.cif 2236586.hkl |
| 70166 | 2012-12-21 | cif/ Adding structures of 2236586 via cif-deposit CGI script. |
2236586.cif |
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Users of the data should acknowledge the original authors of the
structural data.