Information card for entry 7244625

Structure parameters

• Formula: C21 H18 N2 O S
• Calculated formula: C21 H18 N2 O S
• SMILES: c1ccccc1C(c1ccccc1)(CSc1nc2c(cccc2)[nH]1)O
• Title of publication: Synthesis of β-hydroxysulfides via visible-light-driven and EDA complex-promoted hydroxysulfenylation of styrenes with heterocyclic thiols in EtOH under photocatalyst-free conditions
• Authors of publication: Chen, Ziren; Xue, Fei; Liu, Tianxiang; Wang, Bin; Zhang, Yonghong; Jin, Weiwei; Xia, Yu; Liu, Chenjiang
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 8
• Pages of publication: 3250 - 3256
• a: 11.9441 ± 0.0016 Å
• b: 12.2012 ± 0.0017 Å
• c: 13.45 ± 0.0019 Å
• α: 76.259 ± 0.002°
• β: 72.322 ± 0.002°
• γ: 79.906 ± 0.002°
• Cell volume: 1802.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0628
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No