Crystallography Open Database

Information card for entry 4133273

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Coordinates	4133273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O2
Calculated formula	C17 H13 N O2
SMILES	O=C1N(C)c2c([C@]31Oc1c(cccc1)C3=C)cccc2
Title of publication	Palladium-Catalyzed Enantioselective Intramolecular Dearomative Heck Reaction.
Authors of publication	Li, Xiang; Zhou, Bo; Yang, Run-Ze; Yang, Fu-Ming; Liang, Ren-Xiao; Liu, Ren-Rong; Jia, Yi-Xia
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	42
Pages of publication	13945 - 13951
a	8.9313 ± 0.0003 Å
b	12.0973 ± 0.0005 Å
c	12.7783 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1380.63 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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