Information card for entry 4023208

Structure parameters

• Formula: C39 H40 Br N O5 S
• Calculated formula: C39 H40 Br N O5 S
• SMILES: Brc1ccc(cc1)C(=O)/C=C(\C(=O)OCC)[C@@]1(S[C@]2(N(C1=C)CC)[C@](CC)(C(=O)OC\2=C(\CC)c1ccccc1)c1ccccc1)C.Brc1ccc(cc1)C(=O)/C=C(\C(=O)OCC)[C@]1(S[C@@]2(N(C1=C)CC)[C@@](CC)(C(=O)OC\2=C(\CC)c1ccccc1)c1ccccc1)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: 19.704 ± 0.004 Å
• b: 7.803 ± 0.0016 Å
• c: 23.704 ± 0.005 Å
• α: 90°
• β: 107.08 ± 0.03°
• γ: 90°
• Cell volume: 3483.6 ± 1.2 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: 0.1259
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No