Information card for entry 4037718

Structure parameters

• Formula: C26 H18 O2 S2
• Calculated formula: C26 H18 O2 S2
• SMILES: S(c1cc2c(cc1)ccc1ccc3ccc4ccc(SC(=O)C)cc4c3c21)C(=O)C
• Title of publication: Synthesis of Racemic, Diastereopure, and Enantiopure Carba- or Oxa[5]-, [6]-, [7]-, and -[19]helicene (Di)thiol Derivatives.
• Authors of publication: Nejedlý, Jindřich; Šámal, Michal; Rybáček, Jiří; Sánchez, Isabel Gay; Houska, Václav; Warzecha, Tomáš; Vacek, Jaroslav; Sieger, Ladislav; Buděšínský, Miloš; Bednárová, Lucie; Fiedler, Pavel; Císařová, Ivana; Starý, Ivo; Stará, Irena G
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 1
• Pages of publication: 248 - 276
• a: 21.4937 ± 0.0008 Å
• b: 9.3227 ± 0.0004 Å
• c: 21.3572 ± 0.0009 Å
• α: 90°
• β: 104.637 ± 0.002°
• γ: 90°
• Cell volume: 4140.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No