Crystallography Open Database

Information card for entry 4030152

Preview

Coordinates	4030152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H40 O7
Calculated formula	C35 H40 O7
SMILES	O1C(=O)[C@@H](C[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C[C@H]([C@@H]1c1ccc(OC)cc1)C(C)C)C(C)C
Title of publication	Conception and Evolution of Stereocontrolled Strategies toward Functionalized 8-Aryloctanoic Acids Related to the Total Synthesis of Aliskiren.
Authors of publication	Hanessian, Stephen; Chénard, Etienne; Guesné, Sébastien; Cusson, Jean-Philippe
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	20
Pages of publication	9531 - 9545
a	12.6491 ± 0.0002 Å
b	7.4042 ± 0.0001 Å
c	16.8171 ± 0.0003 Å
α	90°
β	101.056 ± 0.001°
γ	90°
Cell volume	1545.8 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0271
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178480 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01.	4030152.cif
126754	2014-11-11	cif/ Adding structures of 4030152 via cif-deposit CGI script.	4030152.cif