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Information card for entry 7151954
Preview
| Coordinates | 7151954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H28 Cl2 N2 |
|---|---|
| Calculated formula | C30 H28 Cl2 N2 |
| SMILES | c1(cc(ccc1[C@H]1[C@H]([C@H](Cc2ccccc2)N(c2cc(ccc12)Cl)C)c1ccccc1)NC)Cl.c1(cc(ccc1[C@@H]1[C@@H]([C@@H](Cc2ccccc2)N(c2cc(ccc12)Cl)C)c1ccccc1)NC)Cl |
| Title of publication | FeCl(3)-Mediated synthesis of polysubstituted tetrahydroquinolines via domino Mannich/Friedel-Crafts reactions of aldehydes and amines. |
| Authors of publication | Yang, Yan-Fang; Shu, Xing-Zhong; Wei, Hai-Long; Luo, Jian-Yi; Ali, Shaukat; Liu, Xue-Yuan; Liang, Yong-Min |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 14 |
| Pages of publication | 5028 - 5033 |
| a | 9.4142 ± 0.0009 Å |
| b | 16.609 ± 0.0017 Å |
| c | 16.8295 ± 0.0017 Å |
| α | 90° |
| β | 105.173 ± 0.001° |
| γ | 90° |
| Cell volume | 2539.7 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0603 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151954.cif |
| 180305 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/19. |
7151954.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151954.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151954.cif |
| 23756 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7151954 via cif-deposit CGI script. |
7151954.cif |
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