Crystallography Open Database

Information card for entry 4109317

Preview

Coordinates	4109317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 O
Calculated formula	C16 H12 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	9.429 ± 0.008 Å
b	11.85 ± 0.01 Å
c	11.96 ± 0.02 Å
α	69.63 ± 0.04°
β	66.86 ± 0.07°
γ	84.08 ± 0.05°
Cell volume	1151 ± 2 Å³
Cell temperature	293.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	5.358
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.	4109317.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109317.cif
58083	2012-05-25	cif/ Adding structures of 4109317 via cif-deposit CGI script.	4109317.cif