Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554264
Preview
| Coordinates | 1554264.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-[4-(2-Hydroxyphenyl)-2-methyl-4,5-dihydrofuran-3-yl]ethanone |
|---|---|
| Formula | C13 H14 O3 |
| Calculated formula | C13 H14 O3 |
| SMILES | O=C(C)C1=C(OCC1c1ccccc1O)C |
| Title of publication | Domino construction of a bullataketal core via double bond cleavage in activated dihydrofurans |
| Authors of publication | Ivanov, Konstantin L.; Vatsouro, Ivan M.; Bezzubov, Stanislav I.; Melnikov, Mikhail Ya.; Budynina, Ekaterina M. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 1655 |
| a | 9.944 ± 0.005 Å |
| b | 16.675 ± 0.008 Å |
| c | 15.179 ± 0.007 Å |
| α | 90° |
| β | 108.38 ± 0.04° |
| γ | 90° |
| Cell volume | 2389 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1516 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1474 |
| Weighted residual factors for all reflections included in the refinement | 0.1892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554264.cif |
| 237075 | 2019-11-24 | cif/ Adding structures of 1554259, 1554260, 1554261, 1554262, 1554263, 1554264, 1554265, 1554266 via cif-deposit CGI script. |
1554264.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.