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Information card for entry 1540739
Preview
| Coordinates | 1540739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H28 Br N |
|---|---|
| Calculated formula | C25 H28 Br N |
| SMILES | Brc1ccc(/N=C/c2ccc(cc2)CCCCCCCC)c2c1cccc2 |
| Title of publication | An Aza-Diels-Alder Approach to Crowded Benzoquinolines. |
| Authors of publication | Mazaheripour, Amir; Dibble, David J.; Umerani, Mehran J.; Park, Young S.; Lopez, Robert; Laidlaw, Dylan; Vargas, Eriberto; Ziller, Joseph W.; Gorodetsky, Alon A. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 2 |
| Pages of publication | 156 - 159 |
| a | 7.8355 ± 0.0004 Å |
| b | 11.0538 ± 0.0006 Å |
| c | 12.4164 ± 0.0007 Å |
| α | 101.799 ± 0.0005° |
| β | 91.9711 ± 0.0006° |
| γ | 102.741 ± 0.0006° |
| Cell volume | 1023.2 ± 0.1 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 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 | 0.0225 |
| Residual factor for significantly intense reflections | 0.0212 |
| Weighted residual factors for significantly intense reflections | 0.0561 |
| Weighted residual factors for all reflections included in the refinement | 0.0567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540739.cif |
| 175815 | 2016-02-04 | cif/ Updating files of 1540738, 1540739 Original log message: Adding full bibliography for 1540738--1540739.cif. |
1540739.cif |
| 171830 | 2016-01-01 | cif/ Adding structures of 1540739 via cif-deposit CGI script. |
1540739.cif |
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Users of the data should acknowledge the original authors of the
structural data.