Crystallography Open Database

Information card for entry 4118554

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Structure parameters

Formula	C13 H16 N2 O
Calculated formula	C13 H16 N2 O
Title of publication	Catalytic Intermolecular C-Alkylation of 1,2-Diketones with Simple Olefins: A Recyclable Directing Group Strategy
Authors of publication	Zhiqian Wang; Brandon J. Reinus; Guangbin Dong
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13954 - 13957
a	6.6812 ± 0.0008 Å
b	9.6029 ± 0.0014 Å
c	18.372 ± 0.002 Å
α	90°
β	96.333 ± 0.003°
γ	90°
Cell volume	1171.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4118554.cif
178956	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 4/11/85.	4118554.cif
76094	2013-03-15	cif/ Adding structures of 4118554 via cif-deposit CGI script.	4118554.cif