Crystallography Open Database

Information card for entry 1542390

Preview

Coordinates	1542390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H38 O13
Calculated formula	C29 H32 O13
SMILES	[C@@H]12CC(=O)O[C@@]31[C@H](C(C)(C)O2)C[C@H]1[C@H]2[C@]4(C[C@H]5[C@]6([C@H]7[C@@](C2=O)([C@@]5([C@H]([C@@H]67)C)[C@]2(C=C(C(=O)O2)C)O4)O)C)[C@@]3(O1)O.O.O.O
Title of publication	LC-UV-Guided Isolation and Structure Determination of Lancolide E: A Nortriterpenoid with a Tetracyclo[5.4.0.0(2,4).0(3,7)]undecane-Bridged System from a "Talented" Schisandra Plant.
Authors of publication	Shi, Yi-Ming; Cai, Song-Liang; Li, Xiao-Nian; Liu, Miao; Shang, Shan-Zhai; Du, Xue; Xiao, Wei-Lie; Pu, Jian-Xin; Sun, Han-Dong
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	1
Pages of publication	100 - 103
a	9.4429 ± 0.0012 Å
b	7.8615 ± 0.001 Å
c	37.294 ± 0.005 Å
α	90°
β	97.23 ± 0.002°
γ	90°
Cell volume	2746.5 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1427
Residual factor for significantly intense reflections	0.1414
Weighted residual factors for significantly intense reflections	0.346
Weighted residual factors for all reflections included in the refinement	0.3474
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175750 (current)	2016-02-04	cif/ Adding structures of 1542390 via cif-deposit CGI script.	1542390.cif