Crystallography Open Database

Information card for entry 7130038

Preview

Coordinates	7130038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H9 F6 N O
Calculated formula	C17 H9 F6 N O
SMILES	FC(F)(F)[C@@]12N(c3ccccc3C1)C(=O)c1c2cc(cc1)C(F)(F)F
Title of publication	Enantioselective Pd-Catalyzed Dearomative Reductive Heck and Domino Heck-Suzuki Reactions of 2-CF3-Indoles
Authors of publication	Liang, Ren-Xiao; Chen, Jian-Fei; Huang, Ying-Ying; Yu, Ya-Ping; Zhang, Han-Yue; Song, Yu-Feng; Tsui, Gavin Chit; Jia, Yi-Xia
Journal of publication	Chemical Communications
Year of publication	2022
a	10.5776 ± 0.0005 Å
b	6.1725 ± 0.0003 Å
c	12.0797 ± 0.0006 Å
α	90°
β	107.532 ± 0.002°
γ	90°
Cell volume	752.05 ± 0.06 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.0321
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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