Information card for entry 1502372

Structure parameters

• Formula: C29 H29 N O2 S2
• Calculated formula: C29 H29 N O2 S2
• SMILES: [C@H]([C@H](c1ccc(cc1)OC)Nc1ccccc1)(SC)c1c(S(c2ccc(cc2)C)=O)cccc1
• Title of publication: Synthesis of optically pure vic-sulfanyl amines mediated by a remote sulfinyl group.
• Authors of publication: Arroyo, Yolanda; Sanz-Tejedor, M Ascensión; Alonso, Inés; García-Ruano, José L
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4534 - 4537
• a: 11.6527 ± 0.0018 Å
• b: 9.7093 ± 0.0015 Å
• c: 12.4847 ± 0.0019 Å
• α: 90°
• β: 110.86 ± 0.003°
• γ: 90°
• Cell volume: 1319.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No