Crystallography Open Database

Information card for entry 1555225

Preview

Coordinates	1555225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 N2 O9
Calculated formula	C40 H32 N2 O9
SMILES	O1COc2c3c(ccc12)c1c(N(C)[C@H]3[C@H]2c3c(c4OCOc4cc3)CN(CCc3cc4OCOc4cc3C2=O)C)c2cc3OCOc3cc2cc1.O1COc2c3c(ccc12)c1c(N(C)[C@@H]3[C@@H]2c3c(c4OCOc4cc3)CN(CCc3cc4OCOc4cc3C2=O)C)c2cc3OCOc3cc2cc1
Title of publication	Two Pairs of Enantiomeric Alkaloid Dimers from Macleaya cordata.
Authors of publication	Sai, Chun-Mei; Li, Da-Hong; Xue, Chun-Mei; Wang, Kai-Bo; Hu, Ping; Pei, Yue-Hu; Bai, Jiao; Jing, Yong-Kui; Li, Zhan-Lin; Hua, Hui-Ming
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	16
Pages of publication	4102 - 4105
a	13.9815 ± 0.0008 Å
b	16.6793 ± 0.0006 Å
c	26.5582 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6193.4 ± 0.5 Å³
Cell temperature	217.9 K
Ambient diffraction temperature	217.9 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238405 (current)	2019-11-24	cif/ Adding structures of 1555225 via cif-deposit CGI script.	1555225.cif