Crystallography Open Database

Information card for entry 1545309

Preview

Coordinates	1545309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H42 N6 O4
Calculated formula	C38 H42 N6 O4
SMILES	O=C1N[C@H](C(=O)N[C@]21[C@H](c1c([nH]c3c1cccc3)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=C1N[C@@H](C(=O)N[C@@]21[C@@H](c1c([nH]c3c1cccc3)C(C=C)(C)C)[C@H](c1c([nH]c3ccccc13)C(C=C)(C)C)[C@@]12NC(=O)[C@H](NC1=O)C)C
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	22.1604 ± 0.0008 Å
b	15.5985 ± 0.0006 Å
c	11.4109 ± 0.0004 Å
α	90°
β	120.944 ± 0.001°
γ	90°
Cell volume	3383 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
192462 (current)	2017-02-23	cif/ Adding structures of 1545309 via cif-deposit CGI script.	1545309.cif