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Information card for entry 1545211
Preview
| Coordinates | 1545211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H19 N5 O |
|---|---|
| Calculated formula | C14 H19 N5 O |
| SMILES | O1CC(NCC1)(c1n(nnn1)Cc1ccc(cc1)C)C |
| Title of publication | De Novo Assembly of Highly Substituted Morpholines and Piperazines. |
| Authors of publication | Patil, Pravin; Madhavachary, Rudrakshula; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 3 |
| Pages of publication | 642 - 645 |
| a | 11.5604 ± 0.0003 Å |
| b | 7.8775 ± 0.0002 Å |
| c | 15.7761 ± 0.0005 Å |
| α | 90° |
| β | 92.698 ± 0.003° |
| γ | 90° |
| Cell volume | 1435.09 ± 0.07 Å3 |
| Cell temperature | 130 ± 0.1 K |
| Ambient diffraction temperature | 130 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191303 (current) | 2017-02-04 | cif/ Adding structures of 1545211 via cif-deposit CGI script. |
1545211.cif |
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Users of the data should acknowledge the original authors of the
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