Crystallography Open Database

Information card for entry 1552590

Preview

Coordinates	1552590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 N O12
Calculated formula	C23 H27 N O12
SMILES	O1c2c(OC1)ccc1c2[C@@H](OCC)O[C@H]1[C@H]1N(CCc2c1cc(OC)c(OC)c2)C.O.O.O.O.O.O
Title of publication	Phthalideisoquinoline Hemiacetal Alkaloids from <i>Corydalis decumbens</i> That Inhibit Spontaneous Calcium Oscillations, Including Alkyl Derivatives of (+)-Egenine That Are Strikingly Levorotatory.
Authors of publication	Zhang, Chun-Lei; Huang, Qi-Long; Chen, Juan; Zhang, Wan-Jin; Jin, Hai-Xiao; Wang, Hong-Bo; Naman, C. Benjamin; Cao, Zheng-Yu
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	10
Pages of publication	2713 - 2720
a	16.211 ± 0.0002 Å
b	8.33626 ± 0.00011 Å
c	19.9088 ± 0.0003 Å
α	90°
β	101.118 ± 0.0013°
γ	90°
Cell volume	2639.96 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1879
Weighted residual factors for all reflections included in the refinement	0.1941
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
222111 (current)	2019-11-04	cif/ Adding structures of 1552590 via cif-deposit CGI script.	1552590.cif