Information card for entry 7126836

Structure parameters

• Formula: C17 H16 N2 O3 S
• Calculated formula: C17 H16 N2 O3 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: 7.2999 ± 0.0003 Å
• b: 8.7882 ± 0.0003 Å
• c: 12.8272 ± 0.0005 Å
• α: 70.781 ± 0.001°
• β: 74.659 ± 0.001°
• γ: 80.397 ± 0.001°
• Cell volume: 746.48 ± 0.05 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No