Crystallography Open Database

Information card for entry 7226681

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Structure parameters

Chemical name	Sanguinarine
Formula	C21 H17 N O5
Calculated formula	C21 H17 N O5
SMILES	O1c2c(OC1)cc1ccc3c(N([C@@H](OC)c4c5OCOc5ccc34)C)c1c2
Title of publication	Absolute asymmetric synthesis of a sanguinarine derivative through crystal–solution interactions
Authors of publication	Zhang, Qi; Jia, Lina; Wang, Jian-Rong; Mei, Xuefeng
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	46
Pages of publication	8834
a	7.723 ± 0.0002 Å
b	9.6004 ± 0.0003 Å
c	22.5562 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1672.4 ± 0.09 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226681.cif
190068	2017-01-09	cif/ Updating files of 7226679, 7226680, 7226681 Original log message: Adding full bibliography for 7226679--7226681.cif.	7226681.cif
186849	2016-09-30	cif/ Adding structures of 7226679, 7226680, 7226681 via cif-deposit CGI script.	7226681.cif