Crystallography Open Database

Information card for entry 4027226

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Structure parameters

Formula	C19 H15 N O2
Calculated formula	C19 H15 N O2
SMILES	c1(=O)c2ccccc2c2C(=O)CCCc2n1c1ccccc1
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	13.7031 ± 0.0006 Å
b	11.587 ± 0.0006 Å
c	9.2497 ± 0.0006 Å
α	90°
β	103.61 ± 0.002°
γ	90°
Cell volume	1427.41 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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.	4027226.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027226.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.	4027226.cif
81298	2013-04-15	cif/ Adding structures of 4027226 via cif-deposit CGI script.	4027226.cif