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Information card for entry 2241045
Preview
| Coordinates | 2241045.cif |
|---|---|
| Structure factors | 2241045.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-{[1<i>H</i>-Naphtho[1,2-<i>e</i>][1,3]oxazin-2(3<i>H</i>)-yl]methyl}\ naphthalen-2-ol |
|---|---|
| Formula | C23 H19 N O2 |
| Calculated formula | C23 H19 N O2 |
| SMILES | O1CN(Cc2c1ccc1c2cccc1)Cc1c(O)ccc2ccccc12 |
| Title of publication | Crystal structure of 1-[(2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazin-2-yl)methyl]naphthalen-2-ol: a possible candidate for new polynaphthoxazine materials |
| Authors of publication | Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 1089 - 1092 |
| a | 9.657 ± 0.0012 Å |
| b | 9.7609 ± 0.0007 Å |
| c | 18.79 ± 0.002 Å |
| α | 90° |
| β | 102.331 ± 0.01° |
| γ | 90° |
| Cell volume | 1730.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0914 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241045.cif 2241045.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241045.cif 2241045.hkl |
| 153695 | 2015-08-27 | cif/ hkl/ Adding structures of 2241045 via cif-deposit CGI script. |
2241045.cif 2241045.hkl |
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Users of the data should acknowledge the original authors of the
structural data.