Crystallography Open Database

Information card for entry 7111752

Preview

Structure parameters

Formula	C15 H30 O5 Si
Calculated formula	C15 H30 O5 Si
SMILES	[Si](O[C@@]1(OC)C(OC)(OC)C=C1[C@@H](O)C)(C)(C)C(C)(C)C.[Si](O[C@]1(OC)C(OC)(OC)C=C1[C@H](O)C)(C)(C)C(C)(C)C
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	9.501 ± 0.005 Å
b	10.005 ± 0.004 Å
c	10.189 ± 0.004 Å
α	68.89 ± 0.04°
β	84.74 ± 0.04°
γ	85.22 ± 0.04°
Cell volume	898.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1869
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111752.cif
180231	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.	7111752.cif
96765	2014-01-29	cif/ Adding structures of 7111752, 7111753 via cif-deposit CGI script.	7111752.cif