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Information card for entry 1557750
Preview
| Coordinates | 1557750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (S)-2-(4-(tert-butyl)phenyl)-2-methylchroman-4-one |
|---|---|
| Formula | C20 H22 O2 |
| Calculated formula | C20 H22 O2 |
| SMILES | O=C1c2c(O[C@](C1)(C)c1ccc(cc1)C(C)(C)C)cccc2 |
| Title of publication | Catalytic enantioselective synthesis of tetrasubstituted chromanones via palladium-catalyzed asymmetric conjugate arylation using chiral pyridine-dihydroisoquinoline ligands |
| Authors of publication | Baek, Doohyun; Ryu, Huijeong; Ryu, Ji Yeon; Lee, Junseong; Stoltz, Brian M.; Hong, Sukwon |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 18 |
| Pages of publication | 4602 - 4607 |
| a | 23.2747 ± 0.0004 Å |
| b | 6.7781 ± 0.0001 Å |
| c | 10.2443 ± 0.0002 Å |
| α | 90° |
| β | 91.9349 ± 0.0017° |
| γ | 90° |
| Cell volume | 1615.2 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557750.cif |
| 257389 | 2020-10-06 | cif/ Updating files of 1557749, 1557750 Original log message: Adding full bibliography for 1557749--1557750.cif. |
1557750.cif |
| 252740 | 2020-06-05 | cif/ Updating files of 1557749, 1557750 Original log message: Adding full bibliography for 1557749--1557750.cif. |
1557750.cif |
| 250473 | 2020-04-08 | cif/ Adding structures of 1557749, 1557750 via cif-deposit CGI script. |
1557750.cif |
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Users of the data should acknowledge the original authors of the
structural data.