Crystallography Open Database

Information card for entry 4107601

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Structure parameters

Formula	C8 H14 O2
Calculated formula	C8 H14 O2
SMILES	O[C@H]1[C@H](O)CCC=CCC1.O[C@@H]1[C@@H](O)CCC=CCC1
Title of publication	A Photochemical Synthesis of Functionalized trans-Cyclooctenes Driven by Metal Complexation
Authors of publication	Maksim Royzen; Glenn P. A. Yap; Joseph M. Fox
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3760 - 3761
a	9.432 ± 0.003 Å
b	21.511 ± 0.005 Å
c	7.7569 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1573.8 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4107601.cif
178822	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 4/10/76.	4107601.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107601.cif
55287	2012-05-04	cif/ Adding structures of 4107601 via cif-deposit CGI script.	4107601.cif