Crystallography Open Database

Information card for entry 4118283

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Coordinates	4118283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 F4 N2 O4
Calculated formula	C19 H24 F4 N2 O4
Title of publication	Can a C-H...O Interaction Be a Determinant of Conformation?
Authors of publication	Christopher R. Jones; Pranjal K. Baruah; Amber L. Thompson; Steve Scheiner; Martin D. Smith
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	12064 - 12071
a	10.1978 ± 0.0004 Å
b	24.1992 ± 0.0013 Å
c	17.2357 ± 0.0005 Å
α	90°
β	107.207 ± 0.001°
γ	90°
Cell volume	4063 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0719
Residual factor for significantly intense reflections	0.055
Weighted residual factors for all reflections	0.1485
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	0.9771
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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