Crystallography Open Database

Information card for entry 1545310

Preview

Coordinates	1545310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H44.5 N6.5 O4.5
Calculated formula	C39 H44.5 N6.5 O4.5
SMILES	O=C1N[C@]2([C@@H](c3c([nH]c4c3cccc4)C(C)(C=C)C)[C@H](c3c([nH]c4ccccc34)C(C=C)(C)C)[C@@]32NC(=O)[C@@H](NC3=O)C)C(=O)N[C@H]1C.O=C1N[C@@H](C(=O)N[C@]21[C@H](c1c([nH]c3ccccc13)C(C=C)(C)C)[C@@H](c1c([nH]c3ccccc13)C(C=C)(C)C)[C@]12NC(=O)[C@H](NC1=O)C)C.O.N#CC
Title of publication	(±)-Uncarilins A and B, Dimeric Isoechinulin-Type Alkaloids from Uncaria rhynchophylla
Authors of publication	Geng, Chang-An; Huang, Xiao-Yan; Ma, Yun-Bao; Hou, Bo; Li, Tian-Ze; Zhang, Xue-Mei; Chen, Ji-Jun
Journal of publication	Journal of Natural Products
Year of publication	2017
a	10.7266 ± 0.0002 Å
b	15.3359 ± 0.0003 Å
c	22.6051 ± 0.0004 Å
α	77.605 ± 0.001°
β	80.472 ± 0.001°
γ	76.416 ± 0.001°
Cell volume	3504.26 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.229
Weighted residual factors for all reflections included in the refinement	0.2386
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217633 (current)	2019-08-21	cif/1: Fixing Z values and formulae	1545310.cif
192463	2017-02-23	cif/ Adding structures of 1545310 via cif-deposit CGI script.	1545310.cif