Information card for entry 7126834

Structure parameters

• Formula: C16 H15 N S
• Calculated formula: C16 H15 N 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: 12.2588 ± 0.001 Å
• b: 7.5269 ± 0.0006 Å
• c: 13.4609 ± 0.0011 Å
• α: 90°
• β: 93.275 ± 0.002°
• γ: 90°
• Cell volume: 1240.02 ± 0.17 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No