Information card for entry 7119041

Structure parameters

• Formula: C26 H25 N O S
• Calculated formula: C26 H25 N O S
• SMILES: S1c2ccccc2C(O[C@H]([C@@H]1c1ccccc1)c1[nH]c2c(c1C)cccc2)(C)C.S1c2ccccc2C(O[C@@H]([C@H]1c1ccccc1)c1[nH]c2c(c1C)cccc2)(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: 8.28 ± 0.007 Å
• b: 11.804 ± 0.01 Å
• c: 12.324 ± 0.01 Å
• α: 64.811 ± 0.014°
• β: 88.065 ± 0.015°
• γ: 80.753 ± 0.017°
• Cell volume: 1075 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No