Information card for entry 4116930

Structure parameters

• Formula: C17 H17 Cl2 N O2 S
• Calculated formula: C17 H17 Cl2 N O2 S
• SMILES: Clc1c2cc(Cl)cc1CCN(S(=O)(=O)c1ccc(cc1)C)CC2
• Title of publication: 8,11-Dichloro-N-tosyl-3-aza[5]metacyclophane: A Highly Strained Aromatic System
• Authors of publication: Daniël S. van Es; Arne Egberts; Stephen Nkrumah; Hans de Nijs; Willem H. de Wolf; Friedrich Bickelhaupt; Nora Veldman; Anthony L. Spek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 615 - 616
• a: 6.7855 ± 0.0005 Å
• b: 10.5456 ± 0.0004 Å
• c: 23.4215 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1675.98 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.087
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No