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Information card for entry 2240692
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| Coordinates | 2240692.cif |
|---|---|
| Structure factors | 2240692.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,11-Dihydropyrido[2,3-<i>b</i>][1,4]benzodiazepin-6-one |
|---|---|
| Formula | C12 H9 N3 O |
| Calculated formula | C12 H9 N3 O |
| SMILES | O=C1Nc2c(Nc3ccccc13)nccc2 |
| Title of publication | Crystal structure of 5,11-dihydropyrido[2,3-<i>b</i>][1,4]benzodiazepin-6-one |
| Authors of publication | Riad, Noura M.; Zlotos, Darius P.; Holzgrabe, Ulrike |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o304 - o305 |
| a | 3.7598 ± 0.0005 Å |
| b | 10.2467 ± 0.0014 Å |
| c | 12.8768 ± 0.0017 Å |
| α | 104.628 ± 0.006° |
| β | 96.616 ± 0.005° |
| γ | 98.009 ± 0.004° |
| Cell volume | 469.43 ± 0.11 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240692.cif 2240692.hkl |
| 136474 | 2015-05-13 | cif/ hkl/ Adding structures of 2240692 via cif-deposit CGI script. |
2240692.cif 2240692.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.