Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240089
Preview
| Coordinates | 2240089.cif |
|---|---|
| Structure factors | 2240089.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>R</i>)-6'-Bromo-3,3-dimethyl-3',4'-dihydro-2'<i>H</i>-spiro[cyclohexane-\ 1,3'-1,2,4-benzothiadiazine] 1',1'-dioxide |
|---|---|
| Formula | C14 H19 Br N2 O2 S |
| Calculated formula | C14 H19 Br N2 O2 S |
| SMILES | c1(cc2c(cc1)S(=O)(=O)NC1(CC(CCC1)(C)C)N2)Br |
| Title of publication | Crystal structure of (<i>R</i>)-6'-bromo-3,3-dimethyl-3',4'-dihydro-2'<i>H</i>-spiro[cyclohexane-1,3'-1,2,4-benzothiadiazine] 1',1'-dioxide |
| Authors of publication | Shinoj Kumar, P. P.; Suchetan, P. A.; Sreenivasa, S.; Naveen, S.; Lokanath, N. K.; Aruna Kumar, D. B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 359 - 361 |
| a | 6.4316 ± 0.0007 Å |
| b | 24.263 ± 0.003 Å |
| c | 10.0829 ± 0.0013 Å |
| α | 90° |
| β | 105.604 ± 0.009° |
| γ | 90° |
| Cell volume | 1515.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0725 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.1537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240089.cif 2240089.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240089.cif 2240089.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240089.cif 2240089.hkl |
| 125556 | 2014-10-19 | cif/ hkl/ Adding structures of 2240089 via cif-deposit CGI script. |
2240089.cif 2240089.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.