Crystallography Open Database

Information card for entry 4101745

Preview

Coordinates	4101745.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	frowh01
Formula	C23 H38 O4 Si
Calculated formula	C23 H38 O4 Si
SMILES	[Si](O[C@@]12OC[C@@]([C@]34OC(=O)C[C@]13C(=C)CC4)([C@@H]2C)C)(C(C)C)(C(C)C)C(C)C.[Si](O[C@]12OC[C@]([C@@]34OC(=O)C[C@@]13C(=C)CC4)([C@H]2C)C)(C(C)C)(C(C)C)C(C)C
Title of publication	Total Synthesis of (±)-Merrilactone A
Authors of publication	He, Wei; Huang, Jie; Sun, Xiufeng; Frontier, Alison J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Journal issue	1
Pages of publication	300 - 308
a	14.872 ± 0.003 Å
b	13.467 ± 0.003 Å
c	22.558 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4517.9 ± 1.7 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
178763 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/17.	4101745.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4101745.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101745.cif
22677	2011-07-07	../uploads/cif-deposit/cod/cif Adding structures of 4101745 via cif-deposit CGI script.	4101745.cif