Crystallography Open Database

Information card for entry 7241582

Preview

Coordinates	7241582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N6 O4
Calculated formula	C19 H20 N6 O4
SMILES	O.O.O=C1N(c2nc[nH]c2C(=O)N1C)C.n1c2c(ccc3c2nccc3)ccc1
Title of publication	Physical stability enhancement and antimicrobial properties of a sodium ionic cocrystal with theophylline
Authors of publication	Majodina, Siphumelele; Ndima, Lubabalo; Abosede, Olufunso O.; Hosten, Eric C.; Lorentino, Carolline M. A.; Frota, Heloísa F.; Sangenito, Leandro S.; Branquinha, Marta H.; Santos, André L. S.; Ogunlaja, Adeniyi S.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	2
Pages of publication	335 - 352
a	9.3613 ± 0.0004 Å
b	7.0465 ± 0.0003 Å
c	14.5134 ± 0.0007 Å
α	90°
β	103.023 ± 0.002°
γ	90°
Cell volume	932.74 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
261617 (current)	2021-02-05	cif/ Updating files of 7241580, 7241581, 7241582 Original log message: Adding full bibliography for 7241580--7241582.cif.	7241582.cif
259317	2020-11-29	cif/ Adding structures of 7241580, 7241581, 7241582 via cif-deposit CGI script.	7241582.cif