Information card for entry 4022008

Structure parameters

• Formula: C26 H24 N2 O3 S
• Calculated formula: C26 H24 N2 O3 S
• SMILES: S1C(NCc2ccccc2)=C(C(=O)Nc2ccccc2)C(=O)C1Cc1ccc(OC)cc1
• Title of publication: Intramolecular Thia-anti-Michael Addition of a Sulfur Anion to Enones: A Regiospecific Approach to Multisubstituted Thiophene Derivatives
• Authors of publication: Yan Li; Fushun Liang; Xihe Bi; Qun Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8006 - 8010
• a: 12.396 ± 0.005 Å
• b: 6.627 ± 0.005 Å
• c: 27.073 ± 0.005 Å
• α: 90 ± 0.005°
• β: 94.564 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2216.9 ± 1.9 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: 0.1363
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No