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Information card for entry 1558802
Preview
| Coordinates | 1558802.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H16 N2 O4 |
|---|---|
| Calculated formula | C17 H16 N2 O4 |
| SMILES | CCOC(=O)[C@@]12Oc3ccccc3N[C@@H]1Oc1ccccc1N2 |
| Title of publication | Ethyl 11a,12-Dihydrobenzo[b]benzo[5,6][1,4]oxazino[2,3-e][1,4]oxazine-5a(6H)-carboxylate |
| Authors of publication | Konstantinova, Lidia S.; Tolmachev, Mikhail A.; Popov, Vadim V.; Rakitin, Oleg A. |
| Journal of publication | Molbank |
| Year of publication | 2020 |
| Journal volume | 2020 |
| Journal issue | 3 |
| Pages of publication | M1149 |
| a | 5.5972 ± 0.0002 Å |
| b | 15.0183 ± 0.0006 Å |
| c | 16.7717 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1409.84 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0423 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255133 (current) | 2020-08-07 | cif/ Adding structures of 1558802 via cif-deposit CGI script. |
1558802.cif |
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Users of the data should acknowledge the original authors of the
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