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Information card for entry 1502623
Preview
| Coordinates | 1502623.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74 H84 Cl2 N6 P2 Ru |
|---|---|
| Calculated formula | C74 Cl2 N6 P2 Ru |
| SMILES | c12ccc3ccccc3c1c1c3ccccc3ccc1[P](c1cc(c(c(c1)C)N(C)C)C)(c1cc(c(c(c1)C)N(C)C)C)[Ru]1([P]2(c2cc(c(c(c2)C)N(C)C)C)c2cc(c(c(c2)C)N(C)C)C)(Cl)(Cl)[NH2][C@H]([C@@H]([NH2]1)c1ccccc1)c1ccccc1 |
| Title of publication | Process Research on the Asymmetric Hydrogenation of a Benzophenone for Developing the Manufacturing Process of the Squalene Synthase Inhibitor TAK-475 |
| Authors of publication | Goto, Mitsutaka; Konishi, Takahiro; Kawaguchi, Shinji; Yamada, Masatoshi; Nagata, Toshiaki; Yamano, Mitsuhisa |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2011 |
| Journal volume | 15 |
| Journal issue | 5 |
| Pages of publication | 1178 |
| a | 24.264 ± 0.008 Å |
| b | 24.798 ± 0.01 Å |
| c | 26.166 ± 0.008 Å |
| α | 90° |
| β | 104.12 ± 0.02° |
| γ | 90° |
| Cell volume | 15268 ± 9 Å3 |
| Cell temperature | 100.2 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.1948 |
| Residual factor for significantly intense reflections | 0.1857 |
| Weighted residual factors for all reflections included in the refinement | 0.46 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.72 |
| Diffraction radiation wavelength | 1.5419 Å |
| Diffraction radiation type | CuKα |
| 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. |
1502623.cif |
| 171447 | 2015-12-11 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with placeholder values from multiple entries. |
1502623.cif |
| 114139 | 2014-05-22 | cif/ Updating files of 1502623 Original log message: Adding full bibliography for 1502623.cif. |
1502623.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502623.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502623.cif |
| 35908 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502623 via cif-deposit CGI script. |
1502623.cif |
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