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Information card for entry 1506227
Preview
| Coordinates | 1506227.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C20 N2 O2 S |
|---|---|
| Calculated formula | C20 N2 O2 S |
| SMILES | S(=O)(=O)(NN=C1C(=Cc2ccccc2)CCCC1)c1ccc(cc1)C |
| 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 | 9.736 ± 0.005 Å |
| b | 15.884 ± 0.005 Å |
| c | 11.886 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 97.432 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1822.7 ± 1.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.186 |
| Residual factor for significantly intense reflections | 0.0935 |
| Weighted residual factors for significantly intense reflections | 0.1672 |
| Weighted residual factors for all reflections included in the refinement | 0.2252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| 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. |
1506227.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506227.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506227.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. |
1506227.cif |
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Users of the data should acknowledge the original authors of the
structural data.