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Information card for entry 1502078
Preview
| Coordinates | 1502078.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 N2 O2 S |
|---|---|
| Calculated formula | C18 H18 N2 O2 S |
| SMILES | s1c(cc2c1C[C@H]([C@]2(C#N)C(C)C)C)c1cc(N(=O)=O)ccc1.s1c(cc2c1C[C@@H]([C@@]2(C#N)C(C)C)C)c1cc(N(=O)=O)ccc1 |
| Title of publication | Synthesis of polycyclic molecules by double C(sp2)-H/C(sp3)-H arylations with a single palladium catalyst. |
| Authors of publication | Pierre, Cathleen; Baudoin, Olivier |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 1816 - 1819 |
| a | 7.0978 ± 0.0008 Å |
| b | 22.731 ± 0.002 Å |
| c | 11.178 ± 0.002 Å |
| α | 90° |
| β | 117.72 ± 0.01° |
| γ | 90° |
| Cell volume | 1596.5 ± 0.4 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 5 |
| 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 | 0.1103 |
| Residual factor for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections | 0.2037 |
| Weighted residual factors for significantly intense reflections | 0.1943 |
| Weighted residual factors for all reflections included in the refinement | 0.2037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0167 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 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. |
1502078.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502078.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502078.cif |
| 35404 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502078 via cif-deposit CGI script. |
1502078.cif |
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Users of the data should acknowledge the original authors of the
structural data.