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Information card for entry 1543143
Preview
| Coordinates | 1543143.cif |
|---|---|
| Structure factors | 1543143.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,4,5,5-Tetramethyl-2-[(<i>Z</i>)-1-(3-methylphenoxy)hex-1-en-2-yl]-1,3,2-dioxaborolane |
|---|---|
| Formula | C19 H29 B O3 |
| Calculated formula | C19 H29 B O3 |
| SMILES | B1(/C(=C/Oc2cc(ccc2)C)CCCC)OC(C(O1)(C)C)(C)C |
| Title of publication | 4,4,5,5-Tetramethyl-2-[(<i>Z</i>)-1-(3-methylphenoxy)hex-1-en-2-yl]-1,3,2-dioxaborolane |
| Authors of publication | Li, Kai-Xiao; Wang, Xiao-Juan |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160611 |
| a | 10.0293 ± 0.0009 Å |
| b | 18.123 ± 0.0017 Å |
| c | 10.7973 ± 0.001 Å |
| α | 90° |
| β | 97.475 ± 0.006° |
| γ | 90° |
| Cell volume | 1945.8 ± 0.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0882 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1473 |
| Weighted residual factors for all reflections included in the refinement | 0.1681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543143.cif 1543143.hkl |
| 182208 | 2016-04-20 | cif/ hkl/ Adding structures of 1543143 via cif-deposit CGI script. |
1543143.cif 1543143.hkl |
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Users of the data should acknowledge the original authors of the
structural data.