Crystallography Open Database

Information card for entry 4111365

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Structure parameters

Formula	C12 H16 O2
Calculated formula	C12 H16 O2
SMILES	C1(=O)C2(C(CC1)C1(C(=O)CCC21)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	7.0223 ± 0.0007 Å
b	6.4259 ± 0.0007 Å
c	10.9846 ± 0.0011 Å
α	90°
β	99.693 ± 0.002°
γ	90°
Cell volume	488.6 ± 0.09 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4111365.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.	4111365.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111365.cif
60891	2012-06-19	cif/ Adding structures of 4111365 via cif-deposit CGI script.	4111365.cif