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Information card for entry 1503857
Preview
| Coordinates | 1503857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(2,2-Dimethylpropyl)-3-bromo-4-(2-methoxynaphthalen-1-yl)- 5,6,7,8-tetrahydro-1H-quinolin-2-one |
|---|---|
| Formula | C31 H34 Br N O2 |
| Calculated formula | C31 H34 Br N O2 |
| SMILES | Brc1c(c2c(OC)ccc3ccccc23)c2c(n(c1=O)CC(C)(C)C)CCCC2.c1ccccc1 |
| Title of publication | Highly enantioselective construction of axial chirality by palladium-catalyzed cycloisomerization of N-alkenyl arylethynylamides. |
| Authors of publication | Imase, Hidetomo; Suda, Takeshi; Shibata, Yu; Noguchi, Keiichi; Hirano, Masao; Tanaka, Ken |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 1805 - 1808 |
| a | 9.15783 ± 0.00017 Å |
| b | 17.0989 ± 0.0003 Å |
| c | 17.1807 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2690.31 ± 0.08 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.198 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
1503857.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. |
1503857.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503857.cif |
| 39146 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503857 via cif-deposit CGI script. |
1503857.cif |
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Users of the data should acknowledge the original authors of the
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