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Information card for entry 1507821
Preview
| Coordinates | 1507821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H23 Br Cl N O Ru |
|---|---|
| Calculated formula | C19 H23 Br Cl N O Ru |
| SMILES | Brc1ccc2c(c1)[Ru]13456([cH]7[c]1([cH]3[cH]4[c]5([cH]67)C)C(C)C)(Cl)[N](=C2C)OC |
| Title of publication | Ruthenium-catalyzed highly regioselective cyclization of ketoximes with alkynes by C-H bond activation: a practical route to synthesize substituted isoquinolines. |
| Authors of publication | Chinnagolla, Ravi Kiran; Pimparkar, Sandeep; Jeganmohan, Masilamani |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3032 - 3035 |
| a | 11.9632 ± 0.0013 Å |
| b | 9.4235 ± 0.001 Å |
| c | 17.273 ± 0.002 Å |
| α | 90° |
| β | 97.487 ± 0.003° |
| γ | 90° |
| Cell volume | 1930.7 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0912 |
| Residual factor for significantly intense reflections | 0.0611 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.453 |
| 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. |
1507821.cif |
| 113530 | 2014-05-13 | cif/ Updating files of 1507821 Original log message: Adding full bibliography for 1507821.cif. |
1507821.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507821.cif |
| 62309 | 2012-07-07 | cif/ Adding structures of 1507821 via cif-deposit CGI script. |
1507821.cif |
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Users of the data should acknowledge the original authors of the
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