Information card for entry 4023210

Structure parameters

• Formula: C39 H34 Br N O4 S
• Calculated formula: C39 H34 Br N O4 S
• SMILES: C(C)OC(=O)[C@@]12C(=C3[C@@](C(c4ccccc4)(c4ccccc4)SC(=C(C)N3CC)C)(c3c1cccc3)O2)C(=O)c1ccc(cc1)Br.C(C)OC(=O)[C@]12C(=C3[C@](C(c4ccccc4)(c4ccccc4)SC(=C(C)N3CC)C)(c3c1cccc3)O2)C(=O)c1ccc(cc1)Br
• 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: 11.596 ± 0.003 Å
• b: 23.487 ± 0.006 Å
• c: 12.675 ± 0.004 Å
• α: 90°
• β: 96.921 ± 0.012°
• γ: 90°
• Cell volume: 3426.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1509
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.3093
• Weighted residual factors for all reflections included in the refinement: 0.343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No