Crystallography Open Database

Information card for entry 4126508

Preview

Structure parameters

Formula	C18 H19 N O2
Calculated formula	C18 H19 N O2
SMILES	O[C@@]12[C@]3(N(CCC3)C(=O)[C@@H]2c2ccccc2)C=C(C=C1)C.O[C@]12[C@@]3(N(CCC3)C(=O)[C@H]2c2ccccc2)C=C(C=C1)C
Title of publication	Transition Metal Free C-N Bond Forming Dearomatizations and Aryl C-H Aminations by in Situ Release of a Hydroxylamine-Based Aminating Agent.
Authors of publication	Farndon, Joshua J.; Ma, Xiaofeng; Bower, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	6.4616 ± 0.0001 Å
b	10.9738 ± 0.0002 Å
c	20.6916 ± 0.0005 Å
α	90°
β	98.331 ± 0.001°
γ	90°
Cell volume	1451.72 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126508.cif
201469	2017-09-29	cif/ Adding structures of 4126508 via cif-deposit CGI script.	4126508.cif