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Information card for entry 4518090
Preview
| Coordinates | 4518090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H13 N3 O |
|---|---|
| Calculated formula | C15 H13 N3 O |
| Title of publication | Regiospecific Synthesis and Structural Studies of 3,5-Dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-ones and Comparison with 1,3-Dihydro-2H-benzo[b][1,4]diazepin-2-ones |
| Authors of publication | Núñez Alonso, David; Pérez-Torralba, Marta; Claramunt, Rosa M.; Torralba, M. Carmen; Delgado-Martínez, Patricia; Alkorta, Ibon; Elguero, José; Roussel, Christian |
| Journal of publication | ACS Omega |
| Year of publication | 2020 |
| a | 21.088 ± 0.003 Å |
| b | 8.619 ± 0.0013 Å |
| c | 17.432 ± 0.003 Å |
| α | 90° |
| β | 126.527 ± 0.002° |
| γ | 90° |
| Cell volume | 2546 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1378 |
| Weighted residual factors for all reflections included in the refinement | 0.1559 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256765 (current) | 2020-09-26 | cif/ Adding structures of 4518090 via cif-deposit CGI script. |
4518090.cif |
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Users of the data should acknowledge the original authors of the
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