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Information card for entry 7052537
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| Coordinates | 7052537.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-(((1S,2R)-1-hydroxy-1-phenylpropan-2-ylimino)methyl)-4- bromophenol |
|---|---|
| Chemical name | 2-[{(1S,2R)-1-hydroxy-1-phenylpropan-2-ylimino}methyl]-4-bromophenol |
| Formula | C16 H16 Br N O2 |
| Calculated formula | C16 H16 Br N O2 |
| SMILES | c1(ccc(cc1/C=[NH+]/[C@@H]([C@H](c1ccccc1)O)C)Br)[O-] |
| Title of publication | X-Ray crystallographic and spectroscopic properties of eight Schiff bases as evidence of the proton transfer reaction. Role of the intermolecular hydrogen bond |
| Authors of publication | Domínguez, Oscar; Rodríguez-Molina, Braulio; Rodríguez, Mario; Ariza, Armando; Farfán, Norberto; Santillan, Rosa |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 1 |
| Pages of publication | 156 |
| a | 7.2044 ± 0.0002 Å |
| b | 9.3402 ± 0.0002 Å |
| c | 12.3377 ± 0.0003 Å |
| α | 69.1986 ± 0.001° |
| β | 80.3396 ± 0.0009° |
| γ | 75.9081 ± 0.0009° |
| Cell volume | 749.7 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0557 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7052537.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052537.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052537.cif |
| 14945 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7052530, 7052531, 7052532, 7052533, 7052534, 7052535, 7052536, 7052537 via cif-deposit CGI script. |
7052537.cif |
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Users of the data should acknowledge the original authors of the
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