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Information card for entry 4032003
Preview
| Coordinates | 4032003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H21 Br Cl N3 O4 |
|---|---|
| Calculated formula | C26 H21 Br Cl N3 O4 |
| SMILES | Brc1c([NH+](C)C)c2c3nc(nc(c3ccc2cc1)c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-] |
| Title of publication | 10-Dimethylamino Derivatives of Benzo[h]quinoline and Benzo[h]quinazolines: Fluorescent Proton Sponge Analogues with Opposed peri-NMe2/-N═ Groups. How to Distinguish between Proton Sponges and Pseudo-Proton Sponges. |
| Authors of publication | Pozharskii, Alexander F.; Ozeryanskii, Valery A.; Mikshiev, Vladimir Y.; Antonov, Alexander S.; Chernyshev, Anatoly V.; Metelitsa, Anatoly V.; Borodkin, Gennady S.; Fedik, Nikita S.; Dyablo, Olga V. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 13 |
| Pages of publication | 5574 - 5587 |
| a | 9.3748 ± 0.001 Å |
| b | 14.9234 ± 0.0016 Å |
| c | 17.0073 ± 0.0018 Å |
| α | 90° |
| β | 105.626 ± 0.002° |
| γ | 90° |
| Cell volume | 2291.4 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0891 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032003.cif |
| 184155 | 2016-07-04 | cif/ Adding structures of 4032003 via cif-deposit CGI script. |
4032003.cif |
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Users of the data should acknowledge the original authors of the
structural data.