Crystallography Open Database

Information card for entry 1552260

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Structure parameters

Formula	C11 H8 Cl N O2
Calculated formula	C11 H8 Cl N O2
SMILES	Clc1c(cc(O)c(c1)C(=O)/C=C/C#N)C
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	10.406 ± 0.003 Å
b	9.108 ± 0.002 Å
c	10.949 ± 0.003 Å
α	90°
β	104.637 ± 0.004°
γ	90°
Cell volume	1004 ± 0.5 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	0.037
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552260.cif
225268	2019-11-08	cif/ Updating files of 1552259, 1552260 Original log message: Adding full bibliography for 1552259--1552260.cif.	1552260.cif
217654	2019-08-22	cif/ Adding structures of 1552259, 1552260 via cif-deposit CGI script.	1552260.cif