Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501895
Preview
| Coordinates | 1501895.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H35 Cl O5 |
|---|---|
| Calculated formula | C31 H35 Cl O5 |
| SMILES | Clc1ccc([C@@H]2C(=C[C@@](C2)(C(=O)OC(C)(C)C)CC(=C)C(=O)OC(C)(C)C)C(=O)c2ccccc2)cc1.Clc1ccc([C@H]2C(=C[C@](C2)(C(=O)OC(C)(C)C)CC(=C)C(=O)OC(C)(C)C)C(=O)c2ccccc2)cc1 |
| Title of publication | Phosphine-catalyzed cascade [3 + 2] cyclization-allylic alkylation, [2 + 2 + 1] annulation, and [3 + 2] cyclization reactions between allylic carbonates and enones. |
| Authors of publication | Zhou, Rong; Wang, Jianfang; Song, Haibin; He, Zhengjie |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 580 - 583 |
| a | 14.697 ± 0.0014 Å |
| b | 14.329 ± 0.0013 Å |
| c | 14.303 ± 0.0013 Å |
| α | 90° |
| β | 104.267 ± 0.004° |
| γ | 90° |
| Cell volume | 2919.2 ± 0.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0785 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| 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. |
1501895.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501895.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501895.cif |
| 35237 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501895 via cif-deposit CGI script. |
1501895.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.