Crystallography Open Database

Information card for entry 1556699

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Coordinates	1556699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N O6
Calculated formula	C21 H19 N O6
SMILES	c12c(c(c(c(c1O)C)O)C(=O)C)OC1=CC(=O)/C(C(=O)[C@]21C)=C(\NCC#C)C
Title of publication	Usnic Acid Enaminone-Coupled 1,2,3-Triazoles as Antibacterial and Antitubercular Agents
Authors of publication	Bangalore, Pavan K.; Vagolu, Siva K.; Bollikanda, Rakesh K.; Veeragoni, Dileep K.; Choudante, Pallavi C.; Misra, Sunil; Sriram, Dharmarajan; Sridhar, Balasubramanian; Kantevari, Srinivas
Journal of publication	Journal of Natural Products
Year of publication	2019
a	6.89532 ± 0.00009 Å
b	12.63419 ± 0.00015 Å
c	20.7068 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1803.91 ± 0.04 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
245456 (current)	2019-12-21	cif/ Adding structures of 1556699 via cif-deposit CGI script.	1556699.cif