Crystallography Open Database

Information card for entry 1507119

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Structure parameters

Formula	C13 H26 O4
Calculated formula	C13 H26 O4
SMILES	OCC([C@H](O[C@H]1O[C@H](CCC1)C)C(C)C)CO
Title of publication	Highly stereoselective intermolecular oxy-michael addition reaction to alpha,beta-unsaturated malonate esters.
Authors of publication	Buchanan, David J.; Dixon, Darren J.; Hernandez-Juan, Felix A
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	9
Pages of publication	1357 - 1360
a	14.8745 ± 0.0004 Å
b	6.4555 ± 0.0002 Å
c	15.485 ± 0.0006 Å
α	90°
β	104.52 ± 0.0011°
γ	90°
Cell volume	1439.42 ± 0.08 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.0725
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for all reflections	0.0445
Weighted residual factors for significantly intense reflections	0.043
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	1.1157
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507119.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507119.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507119.cif
51690	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507119 via cif-deposit CGI script.	1507119.cif