Information card for entry 7250386

Structure parameters

• Formula: C14 H11 N O2 S
• Calculated formula: C14 H11 N O2 S
• Title of publication: Synthesis and structure of 7-thiabicyclo[2.2.1]heptenes: functional complementarity of the sulfur atom and the ethenyl fragment
• Authors of publication: Kutasevich, Alexandra G.; Nikitina, Evgeniya V.; Novoselskaya, Yana S.; Grigoriev, Mikhail S.; Brazhkin, Vadim V.; Kia, Reza; Zubkov, Fedor I.; Gomila, Rosa M.; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 3947 - 3956
• a: 10.7276 ± 0.0012 Å
• b: 6.3628 ± 0.0007 Å
• c: 17.39 ± 0.002 Å
• α: 90°
• β: 93.131 ± 0.004°
• γ: 90°
• Cell volume: 1185.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1087
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No