Crystallography Open Database

Information card for entry 4028906

Preview

Coordinates	4028906.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2S,3S,E)-2,3-dimethylhex-4-encarboxylic acid
Formula	C9 H16 O2
Calculated formula	C9 H16 O2
Title of publication	Metalated Nitriles: Internal 1,2-Asymmetric Induction
Authors of publication	Fleming, Fraser F.; Liu, Wang; Ghosh, Somraj; Steward, Omar W.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Journal issue	7
Pages of publication	2803 - 2810
a	6.448 ± 0.008 Å
b	6.734 ± 0.008 Å
c	11.712 ± 0.014 Å
α	102.27 ± 0.03°
β	104.14 ± 0.03°
γ	93.99 ± 0.03°
Cell volume	477.9 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1665
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.2832
Goodness-of-fit parameter for all reflections included in the refinement	0.567
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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