Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234500
Preview
| Coordinates | 2234500.cif |
|---|---|
| Structure factors | 2234500.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-[4-(2-Hydroxypropan-2-yl)-1<i>H</i>-1,2,3-triazol-1-yl]phenol |
|---|---|
| Formula | C11 H13 N3 O2 |
| Calculated formula | C11 H13 N3 O2 |
| SMILES | n1(nnc(c1)C(O)(C)C)c1ccccc1O |
| Title of publication | 2-[4-(2-Hydroxypropan-2-yl)-1<i>H</i>-1,2,3-triazol-1-yl]phenol |
| Authors of publication | Zhang, Li-Li; Yu, Kai; Liu, Ling-Ling; Guo, Dian-Shun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1262 |
| a | 11.599 ± 0.002 Å |
| b | 9.0747 ± 0.0018 Å |
| c | 10.743 ± 0.002 Å |
| α | 90° |
| β | 107.081 ± 0.003° |
| γ | 90° |
| Cell volume | 1080.9 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
2234500.cif 2234500.hkl |
| 181267 | 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 2/23/45. |
2234500.cif 2234500.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. |
2234500.cif 2234500.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234500.cif 2234500.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. | 2234500.cif 2234500.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234500.cif 2234500.hkl |
| 55778 | 2012-05-05 | cif/ Adding structures of 2234500 via cif-deposit CGI script. |
2234500.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.