Crystallography Open Database

Information card for entry 7111753

Preview

Coordinates	7111753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 O5
Calculated formula	C19 H16 O5
SMILES	C1(=C(C(C1=O)(OC)OC)c1ccccc1)C(=O)Oc1ccccc1
Title of publication	Siloxy(trialkoxy)ethene undergoes regioselective [2+2] cycloaddition to ynones and ynoates en route to functionalized cyclobutenediones
Authors of publication	Iwata, Shin; Hamura, Toshiyuki; Suzuki, Keisuke
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	29
Pages of publication	5316 - 5318
a	9.8511 ± 0.0009 Å
b	9.3112 ± 0.0009 Å
c	18.1359 ± 0.0017 Å
α	90°
β	100.071 ± 0.002°
γ	90°
Cell volume	1637.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0405
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
180231 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111753.cif
96765	2014-01-29	cif/ Adding structures of 7111752, 7111753 via cif-deposit CGI script.	7111753.cif