Information card for entry 4111245

Structure parameters

• Common name: Compound 1-endo
• Chemical name: [benzyl-7-fluoro-5-(mthylsulfnyl)-1,4-dihydrocyclpent[b]indol-3-yl]oac
• Formula: C21 H17 Cl F N O4 S
• Calculated formula: C21 H17 Cl F N O4 S
• SMILES: c1(cc(cc2c1n(c1c2CC=C1CC(=O)O)Cc1ccc(cc1)Cl)F)S(=O)(=O)C
• Title of publication: On the Mechanism of an Asymmetric α,β-Unsaturated Carboxylic Acid Hydrogenation: Application to the Synthesis of a PGD2 Receptor Antagonist
• Authors of publication: David M. Tellers; J. Christopher McWilliams; Guy Humphrey; Michel Journet; Lisa DiMichele; Joseph Hinksmon; Arlene E. McKeown; Thorsten Rosner; Yongkui Sun; Richard D. Tillyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 17063 - 17073
• a: 11.0378 ± 0.0008 Å
• b: 10.226 ± 0.0007 Å
• c: 17.1981 ± 0.0012 Å
• α: 90°
• β: 98.531 ± 0.001°
• γ: 90°
• Cell volume: 1919.7 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No