Crystallography Open Database

Information card for entry 7152464

Preview

Structure parameters

Common name	Marek-70 (Bishnu)
Formula	C18 H26 O4
Calculated formula	C18 H26 O4
SMILES	O[C@]([C@](COC)(C=C)CCCC)(c1ccc(cc1)C(=O)O)C.O[C@@]([C@@](COC)(C=C)CCCC)(c1ccc(cc1)C(=O)O)C
Title of publication	Convergent diastereoselective preparation of adjacent quaternary stereocenters in an acyclic system.
Authors of publication	Mejuch, Tom; Dutta, Bishnu; Botoshansky, Mark; Marek, Ilan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	30
Pages of publication	5803 - 5806
a	8.831 ± 0.002 Å
b	9.455 ± 0.003 Å
c	21.605 ± 0.006 Å
α	90°
β	99.62 ± 0.008°
γ	90°
Cell volume	1778.6 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.161
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.2151
Weighted residual factors for all reflections included in the refinement	0.2578
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7152464.cif
180310	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24.	7152464.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152464.cif
64391	2012-08-12	cif/ Adding structures of 7152464, 7152465 via cif-deposit CGI script.	7152464.cif