Crystallography Open Database

Information card for entry 4107494

Preview

Coordinates	4107494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H48 O5
Calculated formula	C31 H48 O5
SMILES	O=C1[C@@](O)([C@@H]2C=C([C@H]1[C@H]1C(=CC(=O)[C@@](O)([C@@H]21)C)[C@@]1(CCCC1(C)C)C)[C@@]1(CCCC1(C)C)C)C.OC
Title of publication	Enantioselective Synthesis of Bicyclo[2.2.2]octenones Using a Copper-Mediated Oxidative Dearomatization/[4 + 2] Dimerization Cascade1
Authors of publication	Suwei Dong; Jianglong Zhu; John A. Porco
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	2738 - 2739
a	8.2677 ± 0.0004 Å
b	11.2246 ± 0.0006 Å
c	30.5196 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2832.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0515
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178820 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/74.	4107494.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107494.cif
55178	2012-05-03	cif/ Adding structures of 4107494 via cif-deposit CGI script.	4107494.cif