Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233326
Preview
| Coordinates | 2233326.cif |
|---|---|
| Structure factors | 2233326.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(furan-2-yl)ethanol |
|---|---|
| Formula | C12 H11 N3 O2 |
| Calculated formula | C12 H11 N3 O2 |
| SMILES | OC(c1occc1)Cn1nnc2c1cccc2 |
| Title of publication | 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(furan-2-yl)ethanol |
| Authors of publication | Özel Güven, Özden; Bayraktar, Meral; Coles, Simon J.; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o72 |
| a | 11.3606 ± 0.0004 Å |
| b | 11.1034 ± 0.0004 Å |
| c | 8.786 ± 0.0002 Å |
| α | 90° |
| β | 96.938 ± 0.002° |
| γ | 90° |
| Cell volume | 1100.16 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0616 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181255 (current) | 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 2/23/33. |
2233326.cif 2233326.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. |
2233326.cif 2233326.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233326.cif 2233326.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. | 2233326.cif 2233326.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233326.cif 2233326.hkl |
| 32392 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233326 via cif-deposit CGI script. |
2233326.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.