Information card for entry 4122834

Structure parameters

• Formula: C18 H21 N O3 S
• Calculated formula: C18 H21 N O3 S
• Title of publication: N-tosyl-3-azacyclohexyne. Synthesis and chemistry of a strained cyclic ynamide.
• Authors of publication: Tlais, Sami F.; Danheiser, Rick L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15489 - 15492
• a: 8.5218 ± 0.0004 Å
• b: 11.618 ± 0.0005 Å
• c: 17.0886 ± 0.0007 Å
• α: 87.451 ± 0.001°
• β: 83.151 ± 0.001°
• γ: 81.44 ± 0.001°
• Cell volume: 1660.48 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No