Crystallography Open Database

Information card for entry 1565565

Preview

Coordinates	1565565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 F3 N2 O
Calculated formula	C22 H17 F3 N2 O
SMILES	FC(F)(F)[C@@]1(c2n(c3c(cc(OC)cc3)c2C)C=C1)c1c2c([nH]c1)cccc2
Title of publication	Organocatalytic enantioselective S<sub>N</sub>1-type dehydrative nucleophilic substitution: access to bis(indolyl)methanes bearing quaternary carbon stereocenters.
Authors of publication	Zhu, Wen-Run; Su, Qiong; Deng, Xiao-Yi; Liu, Jia-Sheng; Zhong, Tao; Meng, Shan-Shui; Yi, Ji-Tao; Weng, Jiang; Lu, Gui
Journal of publication	Chemical science
Year of publication	2021
Journal volume	13
Journal issue	1
Pages of publication	170 - 177
a	9.4035 ± 0.0001 Å
b	10.6249 ± 0.0001 Å
c	9.5173 ± 0.0001 Å
α	90°
β	95.379 ± 0.001°
γ	90°
Cell volume	946.698 ± 0.017 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0307
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276603 (current)	2022-07-06	cif/ Updating files of 1565565, 1565566, 1565567 Original log message: Adding full bibliography for 1565565--1565567.cif.	1565565.cif
272561	2022-02-04	cif/ Updating files of 1565565, 1565566, 1565567 Original log message: Adding full bibliography for 1565565--1565567.cif.	1565565.cif
271139	2021-12-07	cif/ Adding structures of 1565565, 1565566, 1565567 via cif-deposit CGI script.	1565565.cif