Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1540592
Preview
| Coordinates | 1540592.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 O2 |
|---|---|
| Calculated formula | C12 H12 O2 |
| SMILES | c1cccc(C2=CC(OC2=O)(C)C)c1 |
| Title of publication | Synergistic Acid-Promoted Synthesis of Highly Substituted Butenolides via the Annulation of Keto Acids and Tertiary Alcohols. |
| Authors of publication | Mao, Wenbin; Zhu, Chen |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 22 |
| Pages of publication | 5710 - 5713 |
| a | 11.418 ± 0.006 Å |
| b | 10.794 ± 0.006 Å |
| c | 17.585 ± 0.01 Å |
| α | 90° |
| β | 102.207 ± 0.019° |
| γ | 90° |
| Cell volume | 2118 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1199 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170741 (current) | 2015-12-06 | cif/ Adding structures of 1540592 via cif-deposit CGI script. |
1540592.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.