Crystallography Open Database

Information card for entry 4111796

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Structure parameters

Formula	C16 H20 N2 O
Calculated formula	C16 H20 N2 O
SMILES	C(=O)(C[C@H](c1ccc[nH]1)C)N[C@H](C)c1ccccc1
Title of publication	Enantioselective Friedel-Crafts Alkylations of α,β-Unsaturated 2-Acyl Imidazoles Catalyzed by Bis(oxazolinyl)pyridine-Scandium(III) Triflate Complexes
Authors of publication	David A. Evans; Keith R. Fandrick; Hyun-Ji Song
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	8942 - 8943
a	20.059 ± 0.005 Å
b	4.8678 ± 0.0011 Å
c	16.912 ± 0.004 Å
α	90°
β	115.89 ± 0.004°
γ	90°
Cell volume	1485.6 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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.	4111796.cif
178888	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 4/11/17.	4111796.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111796.cif
63401	2012-07-27	cif/ Adding structures of 4111796 via cif-deposit CGI script.	4111796.cif