Information card for entry 4028140

Structure parameters

• 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 ų
• 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