Crystallography Open Database

Information card for entry 7059308

Preview

Coordinates	7059308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N O3 S
Calculated formula	C16 H13 N O3 S
Title of publication	Design and synthesis of a novel coumarin-based framework as a potential chemomarker of a neurotoxic insecticide, azamethiphos
Authors of publication	Bhasin, Aman K. K.; Raj, Pushap; Chauhan, Pooja; Mandal, Sanjay K.; Chaudhary, Savita; Singh, Narinder; Kaur, Navneet
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	8
Pages of publication	3341 - 3349
a	7.518 ± 0.007 Å
b	9.118 ± 0.009 Å
c	11.293 ± 0.011 Å
α	70.671 ± 0.01°
β	71.668 ± 0.011°
γ	78.323 ± 0.011°
Cell volume	689.2 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
257696 (current)	2020-10-06	cif/ Updating files of 7059308 Original log message: Adding full bibliography for 7059308.cif.	7059308.cif
248999	2020-03-05	cif/ Updating files of 7059308 Original log message: Adding full bibliography for 7059308.cif.	7059308.cif
248023	2020-02-11	cif/ Adding structures of 7059308 via cif-deposit CGI script.	7059308.cif