Crystallography Open Database

Information card for entry 4025181

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Coordinates	4025181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.5 H18 Cl5 N
Calculated formula	C20.5 H18 Cl5 N
Title of publication	Lewis Acid Catalyzed Three-Component Hetero-Diels-Alder (Povarov) Reaction of N-Arylimines with Strained Norbornene-Derived Dienophiles
Authors of publication	Chris D. Smith; Julia I. Gavrilyuk; Alan J. Lough; Robert A. Batey
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	702 - 715
a	22.5786 ± 0.0006 Å
b	9.7342 ± 0.0004 Å
c	18.7906 ± 0.0005 Å
α	90°
β	112.34 ± 0.0019°
γ	90°
Cell volume	3819.9 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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