Information card for entry 4025649

Structure parameters

• Formula: C21 H21 N O4 S
• Calculated formula: C21 H21 N O4 S
• SMILES: S(=O)(=O)(N1CCCC(O)c2c1cc1c(c2O)cccc1)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: 7.8733 ± 0.0012 Å
• b: 9.7887 ± 0.0015 Å
• c: 13.227 ± 0.002 Å
• α: 97.03 ± 0.002°
• β: 96.452 ± 0.002°
• γ: 107.614 ± 0.002°
• Cell volume: 952.2 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No