Information card for entry 4111861

Structure parameters

• Formula: C14 H17 N O3 S2
• Calculated formula: C14 H17 N O3 S2
• SMILES: S1C(=S)N(C(=O)[C@H](c2ccccc2)C(OC)OC)CC1
• Title of publication: Ni(II) Tol-BINAP-Catalyzed Enantioselective Orthoester Alkylations of N-Acylthiazolidinethiones
• Authors of publication: Evans, David A.; Thomson, Regan J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 30
• Pages of publication: 10506 - 10507
• a: 7.5263 ± 0.0011 Å
• b: 12.0867 ± 0.0011 Å
• c: 16.312 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1483.9 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0287
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No