Information card for entry 4022280

Structure parameters

• Common name: 02057
• Formula: C32 H44 N4 O2 S2
• Calculated formula: C32 H44 N4 O2 S2
• SMILES: S(C1=NC(=C(\C)c2c(c(c([nH]2)C=O)C)C)\CC1(C)C)C
• Title of publication: Lewis Acid-Promoted Oxidative Addition of Thioimidates to Pd(0)
• Authors of publication: Indranath Ghosh; Peter A. Jacobi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 9304 - 9309
• a: 11.9434 ± 0.0012 Å
• b: 11.9627 ± 0.0012 Å
• c: 12.4894 ± 0.0013 Å
• α: 89.733 ± 0.002°
• β: 62.709 ± 0.002°
• γ: 86.435 ± 0.002°
• Cell volume: 1582.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No