Crystallography Open Database

Information card for entry 7246575

Preview

Coordinates	7246575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N3 O6
Calculated formula	C21 H21 N3 O6
SMILES	Oc1ccc(cc1)CCC(=O)c1c(O)cc(O)cc1O.O=C(NN)c1ccncc1
Title of publication	Cocrystal of phloretin with isoniazid: preparation, characterization, and evaluation
Authors of publication	Lu, Zhongyu; Chen, Hankun; Mo, Jiaxin; Yuan, Xiaohong; Wang, Dawei; Zheng, Xianhui; Zhu, Wei
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	16
Pages of publication	10914 - 10922
a	9.8309 ± 0.0004 Å
b	9.8954 ± 0.0004 Å
c	20.6193 ± 0.0007 Å
α	92.308 ± 0.003°
β	91.398 ± 0.003°
γ	107.015 ± 0.003°
Cell volume	1915.13 ± 0.13 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0932
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.2537
Weighted residual factors for all reflections included in the refinement	0.2574
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282496 (current)	2023-04-07	cif/ Adding structures of 7246575 via cif-deposit CGI script.	7246575.cif