Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506231
Preview
| Coordinates | 1506231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C20 H20 O |
|---|---|
| Calculated formula | C20 H20 O |
| SMILES | c1([C@@H]2CC/C(=C\c3ccccc3)C(=O)CC2)ccccc1 |
| Title of publication | Ring expansion/homologation‒aldehyde condensation cascade using tert-trihalomethylcarbinols. |
| Authors of publication | Falck, J. R.; He, Anyu; Reddy, L. Manmohan; Kundu, Abhijit; Barma, Deb K.; Bandyopadhyay, A.; Kamila, Sukanta; Akella, Radha; Bejot, Romain; Mioskowski, Charles |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 20 |
| Pages of publication | 4645 - 4647 |
| a | 6.951 ± 0.003 Å |
| b | 7.903 ± 0.004 Å |
| c | 14.659 ± 0.004 Å |
| α | 90° |
| β | 101.766 ± 0.015° |
| γ | 90° |
| Cell volume | 788.4 ± 0.6 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1171 |
| Residual factor for significantly intense reflections | 0.0839 |
| Weighted residual factors for significantly intense reflections | 0.2011 |
| Weighted residual factors for all reflections included in the refinement | 0.2493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506231.cif |
| 176729 | 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. |
1506231.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506231.cif |
| 48107 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506227, 1506228, 1506229, 1506230, 1506231, 1506232, 1506233 via cif-deposit CGI script. |
1506231.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.