Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4110266
Preview
Coordinates | 4110266.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H20 O3 |
---|---|
Calculated formula | C18 H20 O3 |
SMILES | O=C(OC)[C@]1(CC2([C@@H]3[C@H]1CCC3=O)CC2)c1ccccc1.O=C(OC)[C@@]1(CC2([C@H]3[C@@H]1CCC3=O)CC2)c1ccccc1 |
Title of publication | Palladium-Catalyzed Synthesis of Spiro[2.4]heptanes: Ligand-Dependent Position Control in the Nucleophilic Attack to a π-Allylpalladium Intermediate |
Authors of publication | Ryo Shintani; Soyoung Park; Tamio Hayashi |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 14866 - 14867 |
a | 25.14 ± 0.04 Å |
b | 7.838 ± 0.019 Å |
c | 15.2 ± 0.03 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2995 ± 11 Å3 |
Cell temperature | 123.1 K |
Number of distinct elements | 3 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for significantly intense reflections | 0.0641 |
Weighted residual factors for all reflections included in the refinement | 0.1848 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4110266.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110266.cif |
59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110266.cif |
59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110266.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.