Crystallography Open Database

Information card for entry 4030151

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Structure parameters

Formula	C42 H60 O6
Calculated formula	C42 H60 O6
SMILES	O1C(=O)[C@@H](C/C=C/C[C@@H](C(C)C)[C@@H](c2ccc(OC)cc2)OC(=O)[C@@H](C/C=C/C[C@@H](C(C)C)[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	8.2377 ± 0.0002 Å
b	12.7351 ± 0.0004 Å
c	38.5075 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4039.74 ± 0.19 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0849
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	0.913
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030151.cif
178480	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.	4030151.cif
126753	2014-11-11	cif/ Adding structures of 4030151 via cif-deposit CGI script.	4030151.cif