Crystallography Open Database

Information card for entry 8101672

Preview

Coordinates	8101672.cif

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 Å³
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 F_obs	No

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