Information card for entry 4025647

Structure parameters

• Formula: C23 H23 N O3 S
• Calculated formula: C23 H23 N O3 S
• Title of publication: Nucleophilic Cycloaromatization of Ynamide-Terminated Enediynes
• Authors of publication: Andrei Poloukhtine; Valentin Rassadin; Alexander Kuzmin; Vladimir V. Popik
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5953 - 5962
• a: 14.0279 ± 0.0014 Å
• b: 6.5441 ± 0.0007 Å
• c: 22.361 ± 0.002 Å
• α: 90°
• β: 91.93 ± 0.002°
• γ: 90°
• Cell volume: 2051.6 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0946
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No