Crystallography Open Database

Information card for entry 4515254

Preview

Coordinates	4515254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 F3 N2 O4 S
Calculated formula	C26 H17 F3 N2 O4 S
SMILES	C1(=O)c2cccc3c2n(cc3)[C@](C(F)(F)F)(c2cn(c3c2cccc3)S(=O)(=O)c2ccc(cc2)C)O1
Title of publication	Enantioselective Indole N‒H Functionalization Enabled by Addition of Carbene Catalyst to Indole Aldehyde at Remote Site
Authors of publication	Yang, Xing; Luo, Guoyong; Zhou, Liejin; Liu, Bin; Zhang, Xiaolei; Gao, Hui; Jin, Zhichao; Chi, Yonggui Robin
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	10971
a	9.9025 ± 0.0007 Å
b	8.5425 ± 0.0005 Å
c	26.6115 ± 0.0016 Å
α	90°
β	97.442 ± 0.002°
γ	90°
Cell volume	2232.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223365 (current)	2019-11-06	cif/ Adding structures of 4515254 via cif-deposit CGI script.	4515254.cif