Information card for entry 4026945

Structure parameters

• Formula: C24 H29 N S
• Calculated formula: C24 H29 N S
• SMILES: S=C(N(c1c2CCc3ccc(CCc(c1)cc2)cc3)C)[C@@H]([C@@H](C=C)C)C
• Title of publication: Combined Theoretical and Experimental Study on High Diastereoselective Chirality Transfer Based on [2.2]Paracyclophane Derivative Chiral Reagent
• Authors of publication: Biao Jiang; Lei Han; Yong-Le Li; Xiao-Long Zhao; Yang Lei; Dai-Qian Xie; John Z. H. Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1701 - 1709
• a: 7.3321 ± 0.0009 Å
• b: 15.2253 ± 0.0018 Å
• c: 18.502 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2065.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0997
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No