Crystallography Open Database

Information card for entry 1551110

Preview

Coordinates	1551110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N4 O5
Calculated formula	C18 H16 N4 O5
SMILES	O=C1N(C(=O)c2n(Cc3c4cc(OC)ccc4oc(=O)c3)cnc2N1C)C
Title of publication	Microwave assisted synthesis of coumarin-purine derivatives: An approach to in vitro anti-oxidant, DNA cleavage, crystal structure, DFT studies and Hirshfeld surface analysis
Authors of publication	Sumitra N. Mangasuli; Kallappa M. Hosamani; Praveen B. Managutti
Journal of publication	Heliyon
Year of publication	2019
Journal volume	5
Pages of publication	e01131
a	8.0803 ± 0.0002 Å
b	13.8722 ± 0.0004 Å
c	14.7217 ± 0.0004 Å
α	90°
β	95.773 ± 0.002°
γ	90°
Cell volume	1641.81 ± 0.08 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
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
215448 (current)	2019-05-23	cif/ Adding structures of 1551110 via cif-deposit CGI script.	1551110.cif