Information card for entry 4025646

Structure parameters

• Formula: C21 H19 N O3 S
• Calculated formula: C21 H19 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: 19.6437 ± 0.0009 Å
• b: 7.677 ± 0.0004 Å
• c: 24.64 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3715.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No