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Information card for entry 2233328
Preview
| Coordinates | 2233328.cif |
|---|---|
| Structure factors | 2233328.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[2-(2,4-Dichlorobenzyloxy)-2-(furan-2-yl)ethyl]-1<i>H</i>-benzotriazole |
|---|---|
| Formula | C19 H15 Cl2 N3 O2 |
| Calculated formula | C19 H15 Cl2 N3 O2 |
| SMILES | Clc1c(COC(c2occc2)Cn2nnc3c2cccc3)ccc(Cl)c1 |
| Title of publication | 1-[2-(2,4-Dichlorobenzyloxy)-2-(furan-2-yl)ethyl]-1<i>H</i>-benzotriazole |
| 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 | o139 - o140 |
| a | 11.5452 ± 0.0002 Å |
| b | 20.035 ± 0.0005 Å |
| c | 8.3317 ± 0.0002 Å |
| α | 90° |
| β | 105.598 ± 0.002° |
| γ | 90° |
| Cell volume | 1856.21 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0596 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
2233328.cif 2233328.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. |
2233328.cif 2233328.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233328.cif 2233328.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. | 2233328.cif 2233328.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233328.cif 2233328.hkl |
| 32394 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233328 via cif-deposit CGI script. |
2233328.cif |
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Users of the data should acknowledge the original authors of the
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