Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028140
Preview
| Coordinates | 4028140.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H28 F4 N3 O8 P S |
|---|---|
| Calculated formula | C23 H28 F4 N3 O8 P S |
| SMILES | S(=O)(=O)(c1ncc2[nH]c(cc2c1)C[C@@](O)(C(F)(F)F)CC(c1c(cc(F)cc1)C(=O)N)(C)C)CC.P(=O)(O)(O)O |
| Title of publication | Development of a Large Scale Asymmetric Synthesis of the Glucocorticoid Agonist BI 653048 BS H3PO4 |
| Authors of publication | Jonathan T. Reeves; Daniel R. Fandrick; Zhulin Tan; Jinhua J. Song; Sonia Rodriguez; Bo Qu; Soojin Kim; Oliver Niemeier; Zhibin Li; Denis Byrne; Scot Campbell; Ashish Chitroda; Phil DeCroos; Thomas Fachinger; Victor Fuchs; Nina C. Gonnella; Nelu Grinberg; Nizar Haddad; Burkhard Jäger; Heewon Lee; Jon C. Lorenz; Shengli Ma; Bikshandarkoil A. Narayanan; Larry J. Nummy; Ajith Premasiri; Frank Roschangar; Max Sarvestani; Sherry Shen; Earl Spinelli; Xiufeng Sun; Richard J. Varsolona; Nathan Yee; Michael Brenner; Chris H. Senanayake |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 3616 - 3635 |
| a | 8.3288 ± 0.0017 Å |
| b | 9.3506 ± 0.0019 Å |
| c | 33.517 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2610.3 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.0816 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178460 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/81. |
4028140.cif |
| 94195 | 2014-01-22 | cif/ Adding structures of 4028140 via cif-deposit CGI script. |
4028140.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.