Crystallography Open Database

Information card for entry 4109316

Preview

Coordinates	4109316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 O
Calculated formula	C18 H14 O
Title of publication	Intramolecular Anionic Diels-Alder Reactions of 1-Aryl-4-oxahepta-1,6-diyne Systems in DMSO
Authors of publication	Takayuki Kudoh; Tomoko Mori; Mitsuhito Shirahama; Masashi Yamada; Teruhiko Ishikawa; Seiki Saito; Hisayoshi Kobayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	4939 - 4947
a	9.262 ± 0.0007 Å
b	17.608 ± 0.002 Å
c	7.774 ± 0.0006 Å
α	89.996 ± 0.007°
β	90.668 ± 0.007°
γ	89.993 ± 0.007°
Cell volume	1267.7 ± 0.2 Å³
Cell temperature	293.1 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 significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	12.468
Diffraction radiation wavelength	1.5419 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109316.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109316.cif
58082	2012-05-25	cif/ Adding structures of 4109316 via cif-deposit CGI script.	4109316.cif