Crystallography Open Database

Information card for entry 1560131

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Structure parameters

Formula	C23 H20 N4 O10
Calculated formula	C23 H20 N4 O10
SMILES	Oc1cc(cc(c1O)O)C1Oc2c(C(=O)C=1O)c(O)cc(O)c2.n1(cnc2N(C(=O)N(C(=O)c12)C)C)C
Title of publication	Competitive cocrystallization and its application in the separation of flavonoids
Authors of publication	Xia, Yanming; Wei, Yuanfeng; Chen, Hui; Qian, Shuai; Zhang, Jianjun; Gao, Yuan
Journal of publication	IUCrJ
Year of publication	2021
Journal volume	8
Journal issue	2
Pages of publication	195 - 207
a	19.932 ± 0.004 Å
b	4.461 ± 0.0009 Å
c	24.275 ± 0.005 Å
α	90°
β	97.73 ± 0.03°
γ	90°
Cell volume	2138.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1382
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.1902
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1560131.cif
262770	2021-03-05	cif/ Updating files of 1560131 Original log message: Adding full bibliography for 1560131.cif.	1560131.cif
261145	2021-01-22	cif/ Adding structures of 1560131 via cif-deposit CGI script.	1560131.cif