Crystallography Open Database

Information card for entry 4026872

Preview

Coordinates	4026872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 O4 Si
Calculated formula	C22 H38 O4 Si
SMILES	[C@@H]1(C[C@H]([C@@]2(C(=O)[C@@](C[C@@H]2C1)(C(=C)C)C(=O)OC)C)C)O[Si](C)(C)C(C)(C)C.[C@H]1(C[C@@H]([C@]2(C(=O)[C@](C[C@H]2C1)(C(=C)C)C(=O)OC)C)C)O[Si](C)(C)C(C)(C)C
Title of publication	Stereoselective Total Synthesis of (\±)-Peribysin E
Authors of publication	Hung-Yi Lee; Chin-Kang Sha
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	598 - 605
a	6.8505 ± 0.0004 Å
b	9.2832 ± 0.0005 Å
c	18.4577 ± 0.0011 Å
α	77.288 ± 0.001°
β	84.422 ± 0.001°
γ	84.451 ± 0.001°
Cell volume	1136.18 ± 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	0.0368
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
178447 (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 4/02/68.	4026872.cif
80926	2013-04-11	cif/ Adding structures of 4026872 via cif-deposit CGI script.	4026872.cif