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Information card for entry 2242125
Preview
| Coordinates | 2242125.cif |
|---|---|
| Structure factors | 2242125.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-(Ethane-1,2-diyl)bis(2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazine) |
|---|---|
| Formula | C26 H24 N2 O2 |
| Calculated formula | C26 H24 N2 O2 |
| SMILES | O1CN(Cc2c1ccc1ccccc21)CCN1COc2ccc3ccccc3c2C1 |
| Title of publication | Crystal structure of 2,2'-(ethane-1,2-diyl)bis(2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazine): a prospective raw material for polybenzoxazines |
| Authors of publication | Rivera, Augusto; Cepeda-Santamaría, Juan E.; Ríos-Motta, Jaime; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 832 - 834 |
| a | 9.8658 ± 0.001 Å |
| b | 5.0979 ± 0.0004 Å |
| c | 19.551 ± 0.002 Å |
| α | 90° |
| β | 96.033 ± 0.008° |
| γ | 90° |
| Cell volume | 977.87 ± 0.16 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1138 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199105 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242125 via cif-deposit CGI script. |
2242125.cif 2242125.hkl |
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Users of the data should acknowledge the original authors of the
structural data.