Crystallography Open Database

Information card for entry 4030170

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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

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030170.cif
178480	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01.	4030170.cif
131378	2015-02-07	cif/ Updating files of 4030170, 4030171, 4030172, 4030173 Original log message: Adding full bibliography for 4030170--4030173.cif.	4030170.cif
127434	2014-11-16	cif/ Adding structures of 4030170 via cif-deposit CGI script.	4030170.cif