Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505872
Preview
| Coordinates | 1505872.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H18 O2 |
|---|---|
| Calculated formula | C12 H18 O2 |
| SMILES | [C@]12(C=CC=C[C@@]1(CCCC2)CO)CO.[C@@]12(C=CC=C[C@]1(CCCC2)CO)CO |
| Title of publication | Dearomatization-bis-alkylation of aromatic and heteroaromatic diesters promoted by Me3SnLi via a stanna-Brook rearrangement. |
| Authors of publication | Monje, Pablo; Graña, Paula; Paleo, M. Rita; Sardina, F. Javier |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 951 - 954 |
| a | 7.432 ± 0.01 Å |
| b | 21.592 ± 0.012 Å |
| c | 7.462 ± 0.009 Å |
| α | 90° |
| β | 116.22 ± 0.11° |
| γ | 90° |
| Cell volume | 1074 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1949 |
| Residual factor for significantly intense reflections | 0.0969 |
| Weighted residual factors for significantly intense reflections | 0.2793 |
| Weighted residual factors for all reflections included in the refinement | 0.3805 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.29 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505872.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505872.cif |
| 47809 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505871, 1505872 via cif-deposit CGI script. |
1505872.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.