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Information card for entry 1502736
Preview
| Coordinates | 1502736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H25 N O2 |
|---|---|
| Calculated formula | C24 H25 N O2 |
| SMILES | C(O)([C@H](C(C)C)/N=C/c1c(O)cccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Solid state NMR spectroscopy as a precise tool for assigning the tautomeric form and proton position in the intramolecular bridges of o-hydroxy Schiff bases. |
| Authors of publication | Jaworska, Magdalena; Hrynczyszyn, Paweł B; Wełniak, Mirosław; Wojtczak, Andrzej; Nowicka, Katarzyna; Krasiński, Grzegorz; Kassassir, Hassan; Ciesielski, Włodzimierz; Potrzebowski, Marek J. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 47 |
| Pages of publication | 12522 - 12530 |
| a | 6.1987 ± 0.0015 Å |
| b | 16.054 ± 0.003 Å |
| c | 20.033 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1993.6 ± 0.7 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.119 |
| Residual factor for significantly intense reflections | 0.0724 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
1502736.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502736.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502736.cif |
| 36684 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502736 via cif-deposit CGI script. |
1502736.cif |
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Users of the data should acknowledge the original authors of the
structural data.