Crystallography Open Database

Information card for entry 4127278

Preview

Coordinates	4127278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 N2 O2
Calculated formula	C19 H26 N2 O2
SMILES	O=C(OC(C)(C)C)N1CC2(N(CCC2=C)Cc2ccccc2)C1
Title of publication	Streamlined Synthesis of C(sp<sup>3</sup>)-Rich N-Heterospirocycles Enabled by Visible-Light-Mediated Photocatalysis.
Authors of publication	Flodén, Nils J; Trowbridge, Aaron; Willcox, Darren; Walton, Scarlett M.; Kim, Yongjoon; Gaunt, Matthew J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	21
Pages of publication	8426 - 8430
a	16.556 ± 0.003 Å
b	5.9897 ± 0.0011 Å
c	17.839 ± 0.002 Å
α	90°
β	92.033 ± 0.011°
γ	90°
Cell volume	1767.9 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1315
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1728
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223209 (current)	2019-11-04	cif/ Updating files of 4127277, 4127278 Original log message: Adding full bibliography for 4127277--4127278.cif.	4127278.cif
215328	2019-05-21	cif/ Adding structures of 4127278 via cif-deposit CGI script.	4127278.cif