Crystallography Open Database

Information card for entry 2021722

2021721 << 2021722 >> 2021723

Preview

Coordinates	2021722.cif
Original IUCr paper	HTML

Structure parameters

Common name	Lesinurad‒nicotinamide (1/1)
Chemical name	2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetic acid‒nicotinamide (1/1)
Formula	C23 H20 Br N5 O3 S
Calculated formula	C23 H20 Br N5 O3 S
SMILES	Brc1n(c2c3c(c(cc2)C2CC2)cccc3)c(SCC(=O)O)nn1.O=C(N)c1cnccc1
Title of publication	Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study
Authors of publication	Palanisamy, Vasanthi; Sanphui, Palash; Prakash, Muthuramalingam; Chernyshev, Vladimir
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	8
a	14.0851 ± 0.0014 Å
b	6.9721 ± 0.0007 Å
c	23.1952 ± 0.0019 Å
α	90°
β	95.476 ± 0.015°
γ	90°
Cell volume	2267.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Goodness-of-fit parameter for all reflections	2.3809
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216919 (current)	2019-07-10	cif/ hkl/ Adding structures of 2021718, 2021719, 2021720, 2021721, 2021722, 2021723, 2021724 via cif-deposit CGI script.	2021722.cif