Information card for entry 4116832

Structure parameters

• Formula: C27 H37 N O3 S
• Calculated formula: C27 H37 N O3 S
• Title of publication: Tuning the Selectivity of Monoamine Transporter Inhibitors by the Stereochemistry of the Nitrogen Lone Pair
• Authors of publication: Miles P. Smith; Kenneth M. Johnson; Mei Zhang; Judith L. Flippen-Anderson; Alan P. Kozikowski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 9072 - 9073
• a: 9.7908 ± 0.0006 Å
• b: 10.846 ± 0.0008 Å
• c: 12.9779 ± 0.0007 Å
• α: 71.856 ± 0.004°
• β: 72.592 ± 0.004°
• γ: 85.01 ± 0.005°
• Cell volume: 1249.6 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No