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Information card for entry 4104905
Preview
| Coordinates | 4104905.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 O2 |
|---|---|
| Calculated formula | C12 H14 O2 |
| SMILES | O[C@@]1(CC(=O)CCC1)c1ccccc1 |
| Title of publication | Catalytic Asymmetric Synthesis of Chiral Tertiary Organoboronic Esters through Conjugate Boration of β-Substituted Cyclic Enones |
| Authors of publication | I-Hon Chen; Liang Yin; Wataru Itano; Motomu Kanai; Masakatsu Shibasaki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 11664 - 11665 |
| a | 5.58542 ± 0.0001 Å |
| b | 9.57633 ± 0.00017 Å |
| c | 18.7881 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1004.93 ± 0.03 Å3 |
| Cell temperature | 103.1 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104905.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4104905.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104905.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104905.cif |
| 29936 | 2011-11-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4104905 via cif-deposit CGI script. |
4104905.cif |
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Users of the data should acknowledge the original authors of the
structural data.