Information card for entry 4031098

Structure parameters

• Formula: C32 H28 O4 S
• Calculated formula: C32 H28 O4 S
• SMILES: S(=O)(=O)(Oc1cccc2ccc3ccc4ccc5ccccc5c4c3c12)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C
• Title of publication: Synthesis and Resolution of Substituted [5]Carbohelicenes.
• Authors of publication: Usui, Kazuteru; Yamamoto, Kosuke; Shimizu, Takashi; Okazumi, Mieko; Mei, Biao; Demizu, Yosuke; Kurihara, Masaaki; Suemune, Hiroshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6502 - 6508
• a: 7.5235 ± 0.0004 Å
• b: 15.9222 ± 0.0009 Å
• c: 20.545 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2461.1 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0266
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No