Crystallography Open Database

Information card for entry 4130839

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Structure parameters

Formula	C17 H19 N O
Calculated formula	C17 H19 N O
SMILES	N(c1ccccc1)C/C=C(/c1ccc(cc1)C)CO
Title of publication	Stereoselective and Versatile Preparation of Tri- and Tetrasubstituted Allylic Amine Scaffolds under Mild Conditions.
Authors of publication	Guo, Wusheng; Martínez-Rodríguez, Luis; Kuniyil, Rositha; Martin, Eddy; Escudero-Adán, Eduardo C; Maseras, Feliu; Kleij, Arjan W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	36
Pages of publication	11970 - 11978
a	30.582 ± 0.005 Å
b	12.1062 ± 0.0017 Å
c	7.4499 ± 0.0011 Å
α	90°
β	97.785 ± 0.003°
γ	90°
Cell volume	2732.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4130839.cif
241198	2019-11-25	cif/ Adding structures of 4130839 via cif-deposit CGI script.	4130839.cif