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Information card for entry 1502849
Preview
| Coordinates | 1502849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 Br N O4 S |
|---|---|
| Calculated formula | C18 H18 Br N O4 S |
| SMILES | Brc1ccc2N(S(=O)(=O)c3ccc(cc3)C)C(OCc2c1)CC(=O)C |
| Title of publication | Diphosphine-catalyzed mixed double-Michael reaction: a unified synthesis of indolines, dihydropyrrolopyridines, benzimidazolines, tetrahydroquinolines, tetrahydroisoquinolines, dihydrobenzo-1,4-oxazines, and dihydrobenzo-3,1-oxazines. |
| Authors of publication | Sriramurthy, Vardhineedi; Kwon, Ohyun |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 1084 - 1087 |
| a | 10.474 ± 0.003 Å |
| b | 22.89 ± 0.007 Å |
| c | 7.794 ± 0.003 Å |
| α | 90° |
| β | 109.796 ± 0.003° |
| γ | 90° |
| Cell volume | 1758.2 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0746 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1502849.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502849.cif |
| 36806 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502847, 1502848, 1502849, 1502850, 1502851, 1502852 via cif-deposit CGI script. |
1502849.cif |
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Users of the data should acknowledge the original authors of the
structural data.