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Information card for entry 7116081
Preview
| Coordinates | 7116081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H19 Br N2 O2 |
|---|---|
| Calculated formula | C24 H19 Br N2 O2 |
| SMILES | C1(Nc2ccccc2C=C1C(=O)c1ccc(cc1)Br)c1c(cccc1)NC(=O)C |
| Title of publication | One-pot synthesis of dibenzo[b,h][1,6]naphthyridines from 2-acetylaminobenzaldehyde: application to a fluorescent DNA-binding compound |
| Authors of publication | Kentaro Okuma; Tomohiro Koga; Saori Ozaki; Yutaro Suzuki; Kenta Horigami; Noriyoshi Nagahora; Kosei Shioji; Masatora Fukuda; Masanobu Deshimaru |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 15525 |
| a | 13.424 ± 0.016 Å |
| b | 9.834 ± 0.011 Å |
| c | 16.368 ± 0.019 Å |
| α | 90° |
| β | 113.546 ± 0.007° |
| γ | 90° |
| Cell volume | 1981 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1578 |
| Residual factor for significantly intense reflections | 0.0902 |
| Weighted residual factors for significantly intense reflections | 0.2539 |
| Weighted residual factors for all reflections included in the refinement | 0.3358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116081.cif |
| 180274 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60. |
7116081.cif |
| 129004 | 2014-12-22 | cif/ Adding structures of 7116081, 7116082 via cif-deposit CGI script. |
7116081.cif |
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Users of the data should acknowledge the original authors of the
structural data.