Information card for entry 4022007

Structure parameters

• Formula: C25 H21 Cl N2 O2 S
• Calculated formula: C25 H21 Cl N2 O2 S
• SMILES: c1ccccc1NC(=O)C1=C(SC(C1=O)Cc1ccc(cc1)Cl)NCc1ccccc1
• 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: 6.656 ± 0.005 Å
• b: 8.686 ± 0.005 Å
• c: 20.105 ± 0.005 Å
• α: 95.741 ± 0.005°
• β: 94.709 ± 0.005°
• γ: 109.103 ± 0.005°
• Cell volume: 1084.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No