Crystallography Open Database

Information card for entry 4025731

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Coordinates	4025731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 F3 N2 O3
Calculated formula	C21 H17 F3 N2 O3
Title of publication	Stereoselective Synthesis of 2-Carbamoyl-2-cyanocyclopropanecarboxylates by Tandem Oxidative Cyclization and Neighboring Group-Assisted Decarboxylation
Authors of publication	Hua Wang; Renhua Fan
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	6994 - 6997
a	9.137 ± 0.005 Å
b	9.805 ± 0.005 Å
c	11.58 ± 0.006 Å
α	89.004 ± 0.007°
β	89.676 ± 0.007°
γ	74.236 ± 0.007°
Cell volume	998.3 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1973
Residual factor for significantly intense reflections	0.15
Weighted residual factors for significantly intense reflections	0.4211
Weighted residual factors for all reflections included in the refinement	0.4925
Goodness-of-fit parameter for all reflections included in the refinement	1.709
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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