Crystallography Open Database

Information card for entry 1504706

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Structure parameters

Formula	C11 H20 O2
Calculated formula	C11 H20 O2
SMILES	OC(=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	7.166 ± 0.003 Å
b	18.83 ± 0.009 Å
c	8.506 ± 0.004 Å
α	90°
β	99.818 ± 0.009°
γ	90°
Cell volume	1131 ± 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	0.0967
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504706.cif
201954	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.	1504706.cif
176729	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.	1504706.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504706.cif
42301	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504705, 1504706 via cif-deposit CGI script.	1504706.cif