Information card for entry 4023209

Structure parameters

• Formula: C22 H20 N2 O4 S2
• Calculated formula: C22 H20 N2 O4 S2
• SMILES: S1c2ccccc2N(C1=C(C(=O)OC)C(=C1Sc2ccccc2N1C)C(=O)OC)C
• Title of publication: Concise Assembly of Highly Substituted Furan-Fused 1,4-Thiazepines and Their Diels-Alder Reactions with Benzynes
• Authors of publication: Hanfeng Ding; Yiping Zhang; Ming Bian; Weijun Yao; Cheng Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 578 - 584
• a: 12.279 ± 0.003 Å
• b: 12.718 ± 0.003 Å
• c: 14.379 ± 0.003 Å
• α: 90°
• β: 114.19 ± 0.03°
• γ: 90°
• Cell volume: 2048.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No