Crystallography Open Database

Information card for entry 4517548

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Structure parameters

Formula	C44 H40 Cl2 N2 O12
Calculated formula	C44 H40 Cl2 N2 O12
SMILES	c1(c(ccc2c1c[n+]1c(c2)c2c(CC1)cc1c(c2)OCO1)OC)OC.C1c2c(c3cc4ccc(c(c4c[n+]3C1)OC)OC)cc1c(c2)OCO1.C(=O)(/C=C/C(=O)O)O.[Cl-].[Cl-]
Title of publication	Solubility and Stability Advantages of a New Cocrystal of Berberine Chloride with Fumaric Acid.
Authors of publication	Yang, Dezhi; Cao, Junzi; Jiao, Lingtai; Yang, Shiying; Zhang, Li; Lu, Yang; Du, Guanhua
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	14
Pages of publication	8283 - 8292
a	7.589 ± 0.003 Å
b	14.368 ± 0.004 Å
c	18.561 ± 0.005 Å
α	72.261 ± 0.01°
β	85.4 ± 0.03°
γ	88.99 ± 0.03°
Cell volume	1921.4 ± 1.1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.088
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.2136
Weighted residual factors for all reflections included in the refinement	0.2483
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517548.cif
251427	2020-05-04	cif/ Updating files of 4517548 Original log message: Adding full bibliography for 4517548.cif.	4517548.cif
250402	2020-04-07	cif/ Adding structures of 4517548 via cif-deposit CGI script.	4517548.cif