Crystallography Open Database

Information card for entry 4111747

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Structure parameters

Formula	C14 H19 N O2
Calculated formula	C14 H19 N O2
SMILES	C(=O)([C@H]([C@@H](C(=C)CC)C)O)Nc1ccccc1
Title of publication	Enantioselective Syn-Selective Scandium-Catalyzed Ene Reactions
Authors of publication	David A. Evans; Jimmy Wu
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	8006 - 8007
a	9.641 ± 0.002 Å
b	14.903 ± 0.003 Å
c	9.119 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1310.2 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.1459
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.434
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.	4111747.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.	4111747.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111747.cif
63351	2012-07-26	cif/ Adding structures of 4111747 via cif-deposit CGI script.	4111747.cif