Information card for entry 4025651

Structure parameters

• Formula: C23 H23 N O3 S
• Calculated formula: C23 H23 N O3 S
• SMILES: S(=O)(=O)(N1CCCCC=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: 15.589 ± 0.0009 Å
• b: 5.704 ± 0.0003 Å
• c: 44.433 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3951 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No