Crystallography Open Database

Information card for entry 1552259

Preview

Coordinates	1552259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H6 Cl N O2
Calculated formula	C10 H6 Cl N O2
SMILES	c12cc(ccc1OC(CC2=O)C#N)Cl
Title of publication	B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>-catalyzed divergent cyanosilylations of chromones dependent on temperature.
Authors of publication	Wang, Qiaotian; Feng, Xiangqing; Meng, Wei; Du, Haifeng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	36
Pages of publication	8354 - 8357
a	8.082 ± 0.004 Å
b	5.884 ± 0.002 Å
c	19.02 ± 0.008 Å
α	90°
β	101.21 ± 0.006°
γ	90°
Cell volume	887.2 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.157
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
225268 (current)	2019-11-08	cif/ Updating files of 1552259, 1552260 Original log message: Adding full bibliography for 1552259--1552260.cif.	1552259.cif
217654	2019-08-22	cif/ Adding structures of 1552259, 1552260 via cif-deposit CGI script.	1552259.cif