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Information card for entry 1502641
Preview
| Coordinates | 1502641.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H18 Cl N O |
|---|---|
| Calculated formula | C21 H18 Cl N O |
| SMILES | Clc1ccc([C@H]2Nc3c(c4c(cccc4)cc3)[C@@H]3OCC[C@H]23)cc1.Clc1ccc([C@@H]2Nc3c(c4c(cccc4)cc3)[C@H]3OCC[C@@H]23)cc1 |
| Title of publication | Efficient and highly selective method for the synthesis of benzo(naphtho)quinoline derivatives catalyzed by iodine. |
| Authors of publication | Wang, Xiang-Shan; Zhou, Jie; Yin, Ming-Yue; Yang, Ke; Tu, Shu-Jiang |
| Journal of publication | Journal of combinatorial chemistry |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 266 - 269 |
| a | 9.2367 ± 0.0006 Å |
| b | 9.6213 ± 0.0013 Å |
| c | 10.4565 ± 0.0008 Å |
| α | 103.872 ± 0.006° |
| β | 114.049 ± 0.004° |
| γ | 92.266 ± 0.006° |
| Cell volume | 813.92 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0572 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502641.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502641.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502641.cif |
| 35934 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502641 via cif-deposit CGI script. |
1502641.cif |
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Users of the data should acknowledge the original authors of the
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