Crystallography Open Database

Information card for entry 4030170

Preview

Coordinates	4030170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cl N O2
Calculated formula	C22 H16 Cl N O2
SMILES	Clc1ccc(c2c3c(c(=O)n(OC)c2c2ccccc2)cccc3)cc1
Title of publication	Metal-free iodine(III)-promoted synthesis of isoquinolones.
Authors of publication	Chen, Zhi-Wei; Zhu, Yi-Zhou; Ou, Jin-Wang; Wang, Ya-Ping; Zheng, Jian-Yu
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	22
Pages of publication	10988 - 10998
a	32.745 ± 0.007 Å
b	6.2347 ± 0.0012 Å
c	17.488 ± 0.004 Å
α	90°
β	96.92 ± 0.03°
γ	90°
Cell volume	3544.3 ± 1.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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