Information card for entry 7062566

Structure parameters

• Chemical name: (5bS,12cS,Z)-6-benzylidene-7-tosyl-5b,6,7,12c,13,14-hexahydro-5H-benzo[4',5']thieno- [3',2':5,6]pyrido[3,4-a]carbazole
• Formula: C35 H28 N2 O2 S2
• Calculated formula: C35 H28 N2 O2 S2
• SMILES: c1cccc2c1c1c(N(C(=C\c3ccccc3)/[C@H]3[C@@H]1CCc1c3[nH]c3c1cccc3)S(=O)(=O)c1ccc(cc1)C)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: 9.6474 ± 0.0014 Å
• b: 13.1696 ± 0.0019 Å
• c: 22.923 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2912.4 ± 0.7 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0904
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No