Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018357
Preview
| Coordinates | 2018357.cif |
|---|---|
| Structure factors | 2018357.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Tizanidine hydrochloride |
|---|---|
| Chemical name | 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]imidazolidinium chloride |
| Formula | C9 H9 Cl2 N5 S |
| Calculated formula | C9 H9 Cl2 N5 S |
| SMILES | Clc1c([NH+]=C2NCCN2)c2nsnc2cc1.[Cl-] |
| Title of publication | Tizanidine and tizanidine hydrochloride: on the correct tautomeric form of tizanidine |
| Authors of publication | Bekö, Sándor L.; Thoms, Silke D.; Schmidt, Martin U.; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o28 - o32 |
| a | 8.5321 ± 0.0007 Å |
| b | 14.0679 ± 0.0009 Å |
| c | 10.1266 ± 0.0008 Å |
| α | 90° |
| β | 105.856 ± 0.006° |
| γ | 90° |
| Cell volume | 1169.24 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018357.cif 2018357.hkl |
| 180852 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83. |
2018357.cif 2018357.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018357.cif 2018357.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018357.cif 2018357.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. | 2018357.cif 2018357.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2018357.cif 2018357.hkl |
| 32356 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2018356, 2018357 via cif-deposit CGI script. |
2018357.cif |
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.