Crystallography Open Database

Information card for entry 7226680

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Coordinates	7226680.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Sanguinarine
Formula	C21 H17 N O5
Calculated formula	C21 H17 N O5
SMILES	O1COc2c1cc1c3N(C)[C@H](OC)c4c(c3ccc1c2)ccc1OCOc41
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	7.7154 ± 0.0002 Å
b	9.5901 ± 0.0003 Å
c	22.5595 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1669.21 ± 0.08 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	0.0421
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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