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Information card for entry 8102010
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| Coordinates | 8102010.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 4-butyl-6-nitro-2H-1,4-benzothiazin-3-one |
|---|---|
| Formula | C12 H14 N2 O3 S |
| Calculated formula | C12 H14 N2 O3 S |
| SMILES | S1c2ccc(N(=O)=O)cc2N(C(=O)C1)CCCC |
| Title of publication | Crystal structure of 4-butyl-6-nitro-2H-1,4-benzothiazin-3-one, C~12~H~14~N~2~O~3~S |
| Authors of publication | De Simone, C. A.; Guarda, V. L. M.; Galdino, S. L.; Pitta, I. R. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 3 |
| Pages of publication | 357 - 358 |
| a | 8.542 ± 0.002 Å |
| b | 11.643 ± 0.001 Å |
| c | 13.658 ± 0.002 Å |
| α | 90° |
| β | 107.95 ± 0.01° |
| γ | 90° |
| Cell volume | 1292.2 ± 0.4 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | Cukα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102010.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102010.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102010.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102010.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102010.cif |
| 12749 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8102010 via cif-deposit CGI script. |
8102010.cif |
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Users of the data should acknowledge the original authors of the
structural data.