Crystallography Open Database

Information card for entry 4111364

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Structure parameters

Formula	C12 H16 O2
Calculated formula	C12 H16 O2
SMILES	C1(=O)C2C3(CCC(=O)C3C2(CC1)C)C
Title of publication	Origins of Selectivity for the [2+2] Cycloaddition of α,β-unsaturated Ketones within a Porous Self-assembled Organic Framework
Authors of publication	Jun Yang; Mahender B. Dewal; Salvatore Profeta; Mark D. Smith; Youyong Li; Linda S. Shimizu
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	612 - 621
a	6.4403 ± 0.0012 Å
b	6.8554 ± 0.0012 Å
c	12.826 ± 0.002 Å
α	74.611 ± 0.003°
β	78.455 ± 0.003°
γ	67.987 ± 0.003°
Cell volume	502.95 ± 0.15 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 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 all reflections	0.0502
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4111364.cif
178884	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/13.	4111364.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111364.cif
60890	2012-06-19	cif/ Adding structures of 4111364 via cif-deposit CGI script.	4111364.cif