Information card for entry 1546466

Structure parameters

• Formula: C40 H29 N O3 S
• Calculated formula: C40 H29 N O3 S
• SMILES: S(C(=O)[C@@H](N1C(=O)c2c(C1=O)cccc2)[C@H](CC)C)c1cccc2c1c1c(cc2)ccc2c1c1c3ccccc3ccc1cc2
• Title of publication: Helically Chiral 1-Sulfur-Functionalized [6]Helicene: Synthesis, Optical Resolution, and Functionalization.
• Authors of publication: Tsujihara, Tetsuya; Zhou, Da-Yang; Suzuki, Takeyuki; Tamura, Satoru; Kawano, Tomikazu
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3311 - 3314
• a: 9.4224 ± 0.0017 Å
• b: 16.987 ± 0.003 Å
• c: 18.8 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3009.1 ± 1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0939
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No