Information card for entry 1553838

Structure parameters

• Formula: C29 H25 N O7 S
• Calculated formula: C29 H25 N O7 S
• SMILES: S1c2c([C@](C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)OC)(C1=O)Cc1cc(OC)c(OC)cc1)cccc2
• Title of publication: An enantioselective conjugate addition reaction of 3-substituted benzothiophen-2-ones and 2-phthalimidoacrylates
• Authors of publication: Li, Shoulei; Zhang, Enge; Feng, Junjun; Li, Xin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2301
• a: 8.0159 ± 0.0011 Å
• b: 15.545 ± 0.003 Å
• c: 21.174 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2638.4 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0315
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No