Crystallography Open Database

Information card for entry 1506571

Preview

Coordinates	1506571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 O3
Calculated formula	C16 H26 O3
SMILES	[C@]1(CCC(=CC1)C)(C(=O)OC)[C@H](C1CCCCC1)O.[C@@]1(CCC(=CC1)C)(C(=O)OC)[C@@H](C1CCCCC1)O
Title of publication	Highly diastereoselective Diels-Alder reactions of Baylis-Hillman adducts.
Authors of publication	Aggarwal, Varinder K.; Patin, Amaury; Tisserand, Steve
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	13
Pages of publication	2555 - 2557
a	11.262 ± 0.002 Å
b	6.1691 ± 0.0012 Å
c	21.598 ± 0.004 Å
α	90°
β	96.62 ± 0.03°
γ	90°
Cell volume	1490.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506571.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506571.cif
50413	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506571 via cif-deposit CGI script.	1506571.cif