Crystallography Open Database

Information card for entry 4027225

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Structure parameters

Formula	C13 H9 N O2
Calculated formula	C13 H9 N O2
SMILES	c1(=O)c2c(nc3c(c2)cccc3)cc(C)o1
Title of publication	Synthesis of Isocoumarin Derivatives via the Copper-Catalyzed Tandem Sequential Cyclization of 2- Halo-N-phenyl Benzamides and Acyclic 1,3-Diketones
Authors of publication	Veerababurao Kavala; Cheng-Chuan Wang; Deepak Kumar Barange; Chun-Wei Kuo; Po-Min Lei; Ching-Fa Yao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5022 - 5029
a	7.23 ± 0.0003 Å
b	11.86 ± 0.0004 Å
c	11.276 ± 0.0005 Å
α	90°
β	96.494 ± 0.002°
γ	90°
Cell volume	960.69 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027225.cif
178451	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027225.cif
81297	2013-04-15	cif/ Adding structures of 4027225 via cif-deposit CGI script.	4027225.cif