Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7108564
Preview
Coordinates | 7108564.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (S)-5-chloro-3-(2-hydroxy-6-methoxynaphthalen-1-yl)-2,3- dihydro-1H-inden-1-one |
---|---|
Chemical name | (S)-5-chloro-3-(2-hydroxy-6-methoxynaphthalen-1-yl)-2,3-dihydro-1H-inden-1-one |
Formula | C20 H15 Cl O3 |
Calculated formula | C20 H15 Cl O3 |
SMILES | Clc1cc2[C@@H](c3c(O)ccc4c3ccc(c4)OC)CC(=O)c2cc1 |
Title of publication | Iminium ion catalysis: the enantioselective Friedel-Crafts alkylation-acetalization cascade of naphthols with alpha,beta-unsaturated cyclic ketones |
Authors of publication | Enrico Paradisi; Paolo Righi; Andrea Mazzanti; Silvia Ranieri; Giorgio Bencivenni |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 11178 |
a | 8.6325 ± 0.0013 Å |
b | 8.6693 ± 0.0013 Å |
c | 22.017 ± 0.003 Å |
α | 90° |
β | 92.146 ± 0.002° |
γ | 90° |
Cell volume | 1646.5 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0634 |
Residual factor for significantly intense reflections | 0.0454 |
Weighted residual factors for significantly intense reflections | 0.1124 |
Weighted residual factors for all reflections included in the refinement | 0.1258 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7108564.html
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.