Information card for entry 7126835

Structure parameters

• Formula: C17 H17 N O S
• Calculated formula: C17 H17 N O S
• Title of publication: Design, synthesis and characterization of structurally dynamic cyclic N,S-acetals.
• Authors of publication: Kirkeby, Emily K.; Roberts, Andrew G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 64
• Pages of publication: 9118 - 9121
• a: 18.2786 ± 0.0014 Å
• b: 5.5078 ± 0.0004 Å
• c: 13.668 ± 0.0011 Å
• α: 90°
• β: 95.902 ± 0.002°
• γ: 90°
• Cell volume: 1368.73 ± 0.18 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No