Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4110991
Preview
Coordinates | 4110991.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H21 Br N2 O5 |
---|---|
Calculated formula | C22 H21 Br N2 O5 |
SMILES | N1C(=O)N2CC[C@H]([C@H]2c2cc(ccc12)C(=O)OCC)COC(=O)c1ccc(cc1)Br |
Title of publication | Remote Control of Diastereoselectivity in Intramolecular Reactions of Chiral Allylsilanes |
Authors of publication | Weston R. Judd; Sooho Ban; Jeffrey Aubé |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2006 |
Journal volume | 128 |
Pages of publication | 13736 - 13741 |
a | 11.283 ± 0.002 Å |
b | 6.6888 ± 0.0012 Å |
c | 13.937 ± 0.002 Å |
α | 90° |
β | 105.355 ± 0.003° |
γ | 90° |
Cell volume | 1014.3 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0666 |
Residual factor for significantly intense reflections | 0.0488 |
Weighted residual factors for significantly intense reflections | 0.1064 |
Weighted residual factors for all reflections included in the refinement | 0.1129 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178880 (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 4/11/09. |
4110991.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110991.cif |
60514 | 2012-06-15 | cif/ Adding structures of 4110991 via cif-deposit CGI script. |
4110991.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.