Crystallography Open Database

Information card for entry 4130838

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Structure parameters

Formula	C16 H23 N O
Calculated formula	C16 H23 N O
SMILES	C(/C(=C\CNc1ccccc1)C1CCCCC1)O
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	6.3276 ± 0.0011 Å
b	15.14 ± 0.003 Å
c	14.425 ± 0.003 Å
α	90°
β	94.901 ± 0.005°
γ	90°
Cell volume	1376.9 ± 0.5 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	0.0436
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
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.	4130838.cif
241197	2019-11-25	cif/ Adding structures of 4130838 via cif-deposit CGI script.	4130838.cif