Crystallography Open Database

Information card for entry 7064384

Preview

Coordinates	7064384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2 O3
Calculated formula	C17 H16 N2 O3
Title of publication	A seven-membered heterocycle containing – coumarin-based probe for selective detection of chemical warfare agent phosgene in solution and the gas phase
Authors of publication	Lyngkhoi, Deikrisha Lyngdoh; Baruah, Khanindram; Patra, Sumit Kumar; Khatua, Snehadrinarayan
Journal of publication	New Journal of Chemistry
Year of publication	2026
Journal volume	50
Journal issue	19
Pages of publication	8498 - 8509
a	7.5973 ± 0.0006 Å
b	8.5961 ± 0.0008 Å
c	11.7834 ± 0.0011 Å
α	71.346 ± 0.008°
β	88.56 ± 0.007°
γ	83.085 ± 0.007°
Cell volume	723.74 ± 0.12 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	0.0693
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
306463 (current)	2026-06-05	cif/ Updating files of 7064384 Original log message: Adding full bibliography for 7064384.cif.	7064384.cif
305600	2026-04-23	cif/ Adding structures of 7064384 via cif-deposit CGI script.	7064384.cif