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Information card for entry 2231750
Preview
| Coordinates | 2231750.cif |
|---|---|
| Structure factors | 2231750.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(1<i>H</i>-Benzotriazol-1-yl)-3-(2,6-dichlorophenyl)-1-phenylpropan-1-ol |
|---|---|
| Formula | C21 H17 Cl2 N3 O |
| Calculated formula | C21 H17 Cl2 N3 O |
| SMILES | Clc1c(C[C@@H](n2nnc3c2cccc3)[C@H](O)c2ccccc2)c(Cl)ccc1.Clc1c(C[C@H](n2nnc3c2cccc3)[C@@H](O)c2ccccc2)c(Cl)ccc1 |
| Title of publication | 2-(1<i>H</i>-Benzotriazol-1-yl)-3-(2,6-dichlorophenyl)-1-phenylpropan-1-ol |
| Authors of publication | Özel Güven, Özden; Çapanlar, Seval; Coles, Simon J.; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2510 |
| a | 9.3894 ± 0.0002 Å |
| b | 9.4947 ± 0.0002 Å |
| c | 21.2687 ± 0.0003 Å |
| α | 91.415 ± 0.002° |
| β | 92.324 ± 0.002° |
| γ | 90.406 ± 0.001° |
| Cell volume | 1893.9 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231750.cif 2231750.hkl |
| 181239 | 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 2/23/17. |
2231750.cif 2231750.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. |
2231750.cif 2231750.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231750.cif 2231750.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. | 2231750.cif 2231750.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231750.cif 2231750.hkl |
| 27889 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231750 via cif-deposit CGI script. |
2231750.cif |
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Users of the data should acknowledge the original authors of the
structural data.