Crystallography Open Database

Information card for entry 4108392

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Structure parameters

Formula	C20 H24 O2
Calculated formula	C20 H24 O2
Title of publication	Intra/Intermolecular Direct Allylic Alkylation via Pd(II)-Catalyzed Allylic C-H Activation
Authors of publication	Song Lin; Chun-Xiao Song; Gui-Xin Cai; Wen-Hua Wang; Zhang-Jie Shi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12901 - 12903
a	11.4799 ± 0.0013 Å
b	17.225 ± 0.002 Å
c	17.214 ± 0.002 Å
α	90°
β	103.884 ± 0.002°
γ	90°
Cell volume	3304.5 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1663
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4108392.cif
178829	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/83.	4108392.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108392.cif
56746	2012-05-15	cif/ Adding structures of 4108392 via cif-deposit CGI script.	4108392.cif