Crystallography Open Database

Information card for entry 4028023

Preview

Coordinates	4028023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H70 O8 Si4
Calculated formula	C56 H102 O8 Si4
SMILES	[Si](O[C@@]1(C[C@H](O[Si](CC)(CC)CC)CC(=O)[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@@H](C[C@@H](OC(=O)/C(=C/CCCC(=O)/C=C/C[C@@H](CC(C=C1C)=C)C)C)C)C)C)(CC)(CC)CC
Title of publication	Amphidinolide B: Total Synthesis, Structural Investigation, and Biological Evaluation
Authors of publication	Liang Lu; Wei Zhang; Sangkil Nam; David A. Horne; Richard Jove; Rich G. Carter
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2213 - 2247
a	11.506 ± 0.003 Å
b	22.806 ± 0.005 Å
c	12.71 ± 0.003 Å
α	90°
β	107.571 ± 0.003°
γ	90°
Cell volume	3179.6 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1756
Weighted residual factors for all reflections included in the refinement	0.198
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
178459 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028023.cif
94074	2014-01-21	cif/ Adding structures of 4028023 via cif-deposit CGI script.	4028023.cif