Crystallography Open Database

Information card for entry 7246584

Preview

Coordinates	7246584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 N2 O3
Calculated formula	C31 H26 N2 O3
SMILES	n1(cncc1)C(c1ccccc1)c1ccc(cc1)c1ccccc1.OC(=O)/C=C/c1ccc(O)cc1
Title of publication	Supramolecular self-assembly with p-coumaric acid offers the first cocrystal for perfecting the physicochemical peculiarity and enhancing the antifungal effect of drug bifonazole
Authors of publication	Zhang, Min; Wang, Min-Yu; Yu, Yue-Ming; Meng, Su-Su; Yan, Cui-Wei; Wu, Zhi-Yong; Li, Yan-Tuan
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	18
Pages of publication	2789 - 2801
a	8.7502 ± 0.0003 Å
b	9.7243 ± 0.0003 Å
c	16.258 ± 0.0005 Å
α	97.669 ± 0.003°
β	90.451 ± 0.003°
γ	112.261 ± 0.002°
Cell volume	1266.25 ± 0.07 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 ± 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	0.0718
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1749
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284267 (current)	2023-06-05	cif/ Updating files of 7246584 Original log message: Adding full bibliography for 7246584.cif.	7246584.cif
282530	2023-04-08	cif/ Adding structures of 7246584 via cif-deposit CGI script.	7246584.cif