Information card for entry 7119042

Structure parameters

• Formula: C35 H42 O4 S3
• Calculated formula: C35 H42 O4 S3
• SMILES: S(Sc1ccccc1C(O)(C)C)c1ccccc1C(O)(C)C.S(CC(O)c1ccccc1)c1ccccc1C(O)(C)C
• Title of publication: Bronsted acid-catalyzed chemodivergent reactions of ortho-mercaptobenzyl alcohols with 3-alkyl-2-vinylindoles and styrenes: [5+2] cyclization versus hydroxysulfenylation
• Authors of publication: Jia-Jia Zhao; Man Tang; Hong-Hao Zhang; Meng-Meng Xu; Feng Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 5953
• a: 8.5603 ± 0.0003 Å
• b: 22.813 ± 0.0007 Å
• c: 17.3998 ± 0.0006 Å
• α: 90°
• β: 94.2688 ± 0.0017°
• γ: 90°
• Cell volume: 3388.5 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No