Crystallography Open Database

Information card for entry 1553835

Preview

Coordinates	1553835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Cl F3 N O3
Calculated formula	C21 H17 Cl F3 N O3
SMILES	Clc1ccc(NC(=O)c2ccccc2)c(c1)C1(OC(=C\C(=O)C)\CC1)C(F)(F)F
Title of publication	Tunable regiodivergent phosphine-catalyzed [3 + 2] cycloaddition of alkynones and trifluoroacetyl phenylamides
Authors of publication	Sun, Yao-Liang; Wei, Yin; Shi, Min
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	12
Pages of publication	2392
a	21.872 ± 0.003 Å
b	7.604 ± 0.001 Å
c	24.313 ± 0.003 Å
α	90°
β	110.597 ± 0.003°
γ	90°
Cell volume	3785.1 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0662
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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