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Information card for entry 2241049
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| Coordinates | 2241049.cif |
|---|---|
| Structure factors | 2241049.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-({[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]iminio}methyl) naphthalen-2-olate |
|---|---|
| Formula | C15 H17 N O4 |
| Calculated formula | C15 H17 N O4 |
| SMILES | [NH+](=C\c1c([O-])ccc2c1cccc2)/C(CO)(CO)CO |
| Title of publication | A new polymorph of 1-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminio}methyl)naphthalen-2-olate |
| Authors of publication | Guo, Ailing; Zhang, Shurong; Wang, Kun; Zhu, Ruitao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o686 - o687 |
| a | 9.354 ± 0.0008 Å |
| b | 10.028 ± 0.0009 Å |
| c | 29.036 ± 0.003 Å |
| α | 90° |
| β | 91.559 ± 0.001° |
| γ | 90° |
| Cell volume | 2722.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1028 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241049.cif 2241049.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241049.cif 2241049.hkl |
| 153699 | 2015-08-27 | cif/ hkl/ Adding structures of 2241049 via cif-deposit CGI script. |
2241049.cif 2241049.hkl |
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Users of the data should acknowledge the original authors of the
structural data.