Information card for entry 8101672

Structure parameters

• Chemical name: (3S,1'S)-2,2-dimethyl-3-[1,2-cyclohexylidenedioxyethyl]-tetrahydro-1,2-oxazolium tetrafluoroborate
• Formula: C13 H24 B F4 N O3
• Calculated formula: C13 H24 B F4 N O3
• SMILES: [B](F)(F)(F)[F-].O1[N+]([C@@H](CC1)[C@@H]1OC2(OC1)CCCCC2)(C)C
• Title of publication: Crystal structure of (3S,1'S)-2,2-dimethyl-3-[1,2-cyclohexylidenedioxyethyl]- tetrahydro-1,2-oxazolium tetrafluoroborate, (C~13~H~24~NO~3~)[BF~4~]
• Authors of publication: W. Frey; M. Henneböhle; V. Jäger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 149 - 150
• a: 9.3197 ± 0.0018 Å
• b: 10.6761 ± 0.0008 Å
• c: 33.786 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3361.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.386
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No