Crystallography Open Database

Information card for entry 4515814

Preview

Coordinates	4515814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N O4
Calculated formula	C25 H23 N O4
SMILES	O(C)C(=O)c1nc(c2c(c1)cccc2)[C@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)C[C@H](C1)C2.O(C)C(=O)c1nc(c2c(c1)cccc2)[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)C[C@@H](C1)C2
Title of publication	Photoredox-Mediated Minisci-type Alkylation of N-Heteroarenes with Alkanes with High Methylene Selectivity
Authors of publication	Li, Guo-Xing; Hu, Xiafei; He, Gang; Chen, Gong
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	12
Pages of publication	11847
a	8.535 ± 0.003 Å
b	10.595 ± 0.004 Å
c	11.444 ± 0.004 Å
α	79.5 ± 0.006°
β	87.548 ± 0.007°
γ	81.464 ± 0.007°
Cell volume	1006.1 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1168
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1855
Weighted residual factors for all reflections included in the refinement	0.2245
Goodness-of-fit parameter for all reflections included in the refinement	0.8733
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
225919 (current)	2019-11-10	cif/ Adding structures of 4515814 via cif-deposit CGI script.	4515814.cif