Information card for entry 1502373

Structure parameters

• Formula: C30 H28 N2 O5 S2
• Calculated formula: C30 H28 N2 O5 S2
• SMILES: [C@@H](S(=O)(=O)C)([C@@H](Nc1ccc(cc1)C#N)c1ccc(cc1)OC)c1c(S(=O)(=O)c2ccc(cc2)C)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: 9.403 ± 0.003 Å
• b: 10.746 ± 0.003 Å
• c: 14.25 ± 0.005 Å
• α: 90°
• β: 98.438 ± 0.006°
• γ: 90°
• Cell volume: 1424.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1815
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.793
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No