Information card for entry 7230663

Structure parameters

• Chemical name: 11-(4-fluorophenyl)-8,9,13,14-tetraoxa-11-azaspiro[6.7]tetradecane
• Formula: C15 H20 F N O4
• Calculated formula: C15 H20 F N O4
• Title of publication: What is responsible for conformational diversity in single-crystal tetraoxazaspiroalkanes? X-Ray, DFT, and AIM approaches
• Authors of publication: Tulyabaev, Arthur R.; Bikmukhametov, Kamil Sh.; Mescheryakova, Ekaterina S.; Makhmudiyarova, Natalia N.; Rakhimov, Rustem Sh.; Khalilov, Leonard M.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 23
• Pages of publication: 3207
• a: 5.7993 ± 0.0005 Å
• b: 25.037 ± 0.003 Å
• c: 10.15 ± 0.0011 Å
• α: 90°
• β: 100.329 ± 0.011°
• γ: 90°
• Cell volume: 1449.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No