Crystallography Open Database

Information card for entry 1504705

Preview

Coordinates	1504705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H20 O2
Calculated formula	C11 H20 O2
SMILES	O=C(O)C(=C\C(C)(C)C)/C(C)(C)C
Title of publication	Highly sterically hindered olefins: a case of E- and Z-di-tert-butyl alpha,beta-unsaturated acids.
Authors of publication	Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	11
Pages of publication	2303 - 2305
a	6.752 ± 0.003 Å
b	10.198 ± 0.005 Å
c	17.425 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1199.8 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.102
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.2035
Weighted residual factors for all reflections included in the refinement	0.2287
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1504705.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504705.cif
42301	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504705, 1504706 via cif-deposit CGI script.	1504705.cif