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Information card for entry 2240521
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| Coordinates | 2240521.cif |
|---|---|
| Structure factors | 2240521.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-{[(6-Methoxy-1,3-benzothiazol-2-yl)imino]methyl}phenol |
|---|---|
| Formula | C15 H12 N2 O2 S |
| Calculated formula | C15 H12 N2 O2 S |
| SMILES | s1c(/N=C/c2c(O)cccc2)nc2ccc(OC)cc12 |
| Title of publication | Crystal structure of (<i>E</i>)-2-{[(6-methoxy-1,3-benzothiazol-2-yl)imino]methyl}phenol |
| Authors of publication | Hijji, Yousef; Barare, Belygona; Wairia, Gilbert; Butcher, Ray J.; Wikaira, Jan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 385 - 387 |
| a | 35.623 ± 0.002 Å |
| b | 3.8172 ± 0.0002 Å |
| c | 18.6525 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2536.4 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0762 |
| Residual factor for significantly intense reflections | 0.0726 |
| Weighted residual factors for significantly intense reflections | 0.1854 |
| Weighted residual factors for all reflections included in the refinement | 0.1885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240521.cif 2240521.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240521.cif 2240521.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240521.cif 2240521.hkl |
| 134254 | 2015-03-22 | cif/ hkl/ Adding structures of 2240521 via cif-deposit CGI script. |
2240521.cif 2240521.hkl |
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Users of the data should acknowledge the original authors of the
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