Crystallography Open Database

Information card for entry 7239015

Preview

Structure parameters

Common name	naphtho[b]thiophene
Formula	C18 H10 O3 S3
Calculated formula	C18 H10 O3 S3
Title of publication	DMAP mediated one-pot domino thienannulation: a versatile, regioselective and green mechanochemical route to naphtho[2,3-b]thiophenes
Authors of publication	Shukla, Gaurav; Verma, Girijesh Kumar; Nagaraju, Anugula; Verma, Rajiv Kumar; Raghuvanshi, Keshav; Singh, Maya Shankar
Journal of publication	RSC Advances
Year of publication	2013
Journal volume	3
Journal issue	33
Pages of publication	13811
a	8.245 ± 0.005 Å
b	8.504 ± 0.005 Å
c	12.515 ± 0.005 Å
α	97.9 ± 0.005°
β	92.639 ± 0.005°
γ	113.007 ± 0.005°
Cell volume	795.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7239015.cif
244507	2019-11-28	cif/ Adding structures of 7239014, 7239015, 7239016 via cif-deposit CGI script.	7239015.cif