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Information card for entry 1517282
Preview
| Coordinates | 1517282.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H32 F3 N O3 |
|---|---|
| Calculated formula | C27 H32 F3 N O3 |
| SMILES | FC(F)(F)c1ccc([C@H]2OC3(c4c5c(nc(c24)C(C)C)CC(C)(C)C[C@@H]5O)CCOCC3)cc1 |
| Title of publication | Facile entry to an efficient and practical enantioselective synthesis of a polycyclic cholesteryl ester transfer protein inhibitor. |
| Authors of publication | Han, Zhengxu S.; Xu, Yibo; Fandrick, Daniel R.; Rodriguez, Sonia; Li, Zhibin; Qu, Bo; Gonnella, Nina C.; Sanyal, Sanjit; Reeves, Jonathan T.; Ma, Shengli; Grinberg, Nelu; Haddad, Nizar; Krishnamurthy, Dhileep; Song, Jinhua J.; Yee, Nathan K.; Pfrengle, Waldemar; Ostermeier, Markus; Schnaubelt, Jürgen; Leuter, Zeno; Steigmiller, Sonja; Däubler, Jürgen; Stehle, Emanuel; Neumann, Lukas; Trieselmann, Thomas; Tielmann, Patrick; Buba, Annette; Hamm, Rainer; Koch, Gunter; Renner, Svenja; Dehli, Juan R.; Schmelcher, Florian; Stange, Christian; Mack, Jürgen; Soyka, Rainer; Senanayake, Chris H. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 16 |
| Pages of publication | 4142 - 4145 |
| a | 27.7938 ± 0.0011 Å |
| b | 6.3604 ± 0.0003 Å |
| c | 18.1051 ± 0.0007 Å |
| α | 90° |
| β | 127.987 ± 0.002° |
| γ | 90° |
| Cell volume | 2522.6 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1474 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0566 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288645 (current) | 2024-01-03 | Corrected misspelt variants of the '_refine_special_details' data name in entries 1517282, 1567843, 4066553, 4087300, 7006892, 7018963, 7023304, 7245680, 7245681, 7245682. |
1517282.cif |
| 176729 | 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. |
1517282.cif |
| 123110 | 2014-09-06 | cif/ Updating files of 1517282 Original log message: Adding full bibliography for 1517282.cif. |
1517282.cif |
| 121088 | 2014-08-02 | cif/ Adding structures of 1517282 via cif-deposit CGI script. |
1517282.cif |
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