Information card for entry 4035585

Structure parameters

• Formula: C20 H18 N2 O2 S2
• Calculated formula: C20 H18 N2 O2 S2
• SMILES: S1SC=C(N(C(=O)C(=O)N(C(=C1)C)c1ccccc1)c1ccccc1)C
• Title of publication: Atropisomerism in a 10-Membered Ring with Multiple Chirality Axes: (3 Z,9 Z)-1,2,5,8-Dithiadiazecine-6,7(5 H,8 H)-dione Series.
• Authors of publication: Risso, Vesna; Farran, Daniel; Javierre, Guilhem; Naubron, Jean-Valère; Giorgi, Michel; Piras, Patrick; Jean, Marion; Vanthuyne, Nicolas; Fruttero, Roberta; Lorcy, Dominique; Roussel, Christian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 7566 - 7573
• a: 31.1778 ± 0.0017 Å
• b: 9.74516 ± 0.00016 Å
• c: 17.5366 ± 0.001 Å
• α: 90°
• β: 136.127 ± 0.01°
• γ: 90°
• Cell volume: 3692.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No