Information card for entry 4028883

Structure parameters

• Chemical name: (3R,5R)-3-butyl-8-(diethoxyphosphorylmethyl)-3-ethyl-7-methoxy-5- phenyl-4,5-dihydro-2H-benzo[f][1,4]thiazepine 1,1-dioxide
• Formula: C27 H40 N O6 P S
• Calculated formula: C27 H40 N O6 P S
• SMILES: S1(=O)(=O)c2cc(c(OC)cc2[C@H](N[C@@](C1)(CCCC)CC)c1ccccc1)CP(=O)(OCC)OCC
• Title of publication: Enzymatic- and Iridium-Catalyzed Asymmetric Synthesis of a Benzothiazepinylphosphonate Bile Acid Transporter Inhibitor
• Authors of publication: David J. Cowan; Jon L. Collins; Mark B. Mitchell; John A. Ray; Peter W. Sutton; Amy A. Sarjeant; Eric E. Boros
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12726 - 12734
• a: 12.3598 ± 0.0007 Å
• b: 8.2062 ± 0.0006 Å
• c: 14.7005 ± 0.0009 Å
• α: 90°
• β: 108.807 ± 0.004°
• γ: 90°
• Cell volume: 1411.42 ± 0.16 ų
• Cell temperature: 99.97 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No