Information card for entry 7062565

Structure parameters

• Chemical name: (S)-4-((4-oxo-6-tosyl-1,2,3,4,6,11c-hexahydrobenzo[4,5]thieno[2,3-c]isoquinolin-5-yl)methyl)benzonitrile
• Formula: C30 H24 N2 O3 S2
• Calculated formula: C30 H24 N2 O3 S2
• Title of publication: Organocatalytic stereoselective construction of polycyclic benzo[b]thiophenes from 2-aminobenzo[b]thiophenes and alkynyl-substituted enones
• Authors of publication: Niu, Cheng; Zheng, Yao; Du, Da-Ming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 30
• Pages of publication: 14515 - 14519
• a: 10.378 ± 0.002 Å
• b: 13.432 ± 0.003 Å
• c: 18.562 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2587.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1125
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No