Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4110201
Preview
| Coordinates | 4110201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H21 Br O2 |
|---|---|
| Calculated formula | C15 H21 Br O2 |
| SMILES | C1(CCCC(CCC1)[C@H](c1ccc(cc1)Br)O)O |
| Title of publication | Asymmetric Sulfur Ylide Reactions with Boranes: Scope and Limitations, Mechanism and Understanding |
| Authors of publication | Guang Y. Fang; Olov A. Wallner; Nadia Di Blasio; Xavier Ginesta; Jeremy N. Harvey; Varinder K. Aggarwal |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 14632 - 14639 |
| a | 5.5792 ± 0.0001 Å |
| b | 9.1278 ± 0.0003 Å |
| c | 13.4765 ± 0.0003 Å |
| α | 90° |
| β | 95.89 ± 0.002° |
| γ | 90° |
| Cell volume | 682.68 ± 0.03 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0304 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.819 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178873 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/02. |
4110201.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110201.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. |
4110201.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 |
4110201.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.