Crystallography Open Database

Information card for entry 1555720

Preview

Coordinates	1555720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29.64 H34.56 O10.36
Calculated formula	C29.64 H34.56 O10.36
SMILES	[C@H]12[C@H](C(=O)O[C@@]32[C@H](C(C)(O1)C)CC=C1[C@@]2(C[C@]4([C@]5(CC(=O)O[C@H]5[C@H](C)[C@H]4[C@]42OC(=O)C(=C4)C)C)C1=O)C3)O.CO
Title of publication	Schincalide A, a Schinortriterpenoid with a Tricyclo[5.2.1.0(1,6)]decane-Bridged System from the Stems and Leaves of Schisandra incarnate.
Authors of publication	Zhou, Ming; Liu, Ye; Song, Jian; Peng, Xiao-Gang; Cheng, Qi; Cao, Hui; Xiang, Ming; Ruan, Han-Li
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	18
Pages of publication	4558 - 4561
a	6.9086 ± 0.0004 Å
b	13.0711 ± 0.0008 Å
c	29.2663 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2642.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0662
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1807
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
239051 (current)	2019-11-24	cif/ Adding structures of 1555720 via cif-deposit CGI script.	1555720.cif