Crystallography Open Database

Information card for entry 4113086

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Structure parameters

Formula	C21 H26 O4
Calculated formula	C21 H26 O4
SMILES	O=C[C@@]1([C@H](CC=C2c3ccc(OC)cc3CC[C@@H]12)CCC(=O)OC)C
Title of publication	Application of Chiral Cationic Catalysts to Several Classical Syntheses of Racemic Natural Products Transforms Them into Highly Enantioselective Pathways
Authors of publication	Qi-Ying Hu; Gang Zhou; E. J. Corey
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13708 - 13713
a	6.2223 ± 0.0013 Å
b	11.473 ± 0.003 Å
c	24.811 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1771.2 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.0607
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113086.cif
178901	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30.	4113086.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113086.cif
65506	2012-09-05	cif/ Adding structures of 4113086 via cif-deposit CGI script.	4113086.cif