Information card for entry 4025652

Structure parameters

• Formula: C22 H21 N O3 S
• Calculated formula: C22 H21 N O3 S
• SMILES: S(=O)(=O)(N1CCCC=CC#Cc2ccccc2CC1=O)c1ccc(cc1)C
• 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: 44.936 ± 0.003 Å
• b: 5.6528 ± 0.0003 Å
• c: 15.1617 ± 0.0009 Å
• α: 90°
• β: 101.718 ± 0.001°
• γ: 90°
• Cell volume: 3771 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No