Crystallography Open Database

Information card for entry 7218087

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Structure parameters

Formula	C15 H10 O2
Calculated formula	C15 H10 O2
SMILES	O1/C(=C\c2ccccc2)c2ccccc2C1=O
Title of publication	Pd-free Sonogashira Coupling: One pot synthesis of Phthalide via domino Sonogashira coupling and 5-exo-dig cyclization
Authors of publication	Ray, Jayanta K.; Dhara, Shubhendu; Singha, Raju; Ghosh, Munmun; Ahmed, Atiur; Nuree, Yasin; Das, Anuvab
Journal of publication	RSC Adv.
Year of publication	2014
a	7.0356 ± 0.0008 Å
b	8.6624 ± 0.0009 Å
c	9.2989 ± 0.001 Å
α	95.068 ± 0.003°
β	94.509 ± 0.003°
γ	97.725 ± 0.003°
Cell volume	557.03 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218087.cif
180511	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/80.	7218087.cif
123700	2014-09-11	cif/ Adding structures of 7218087 via cif-deposit CGI script.	7218087.cif