Crystallography Open Database

Information card for entry 4515815

Preview

Coordinates	4515815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N O4
Calculated formula	C25 H23 N O4
SMILES	O([C@@H]1[C@@H]2C[C@@H]([C@@H](c3nc(cc4c3cccc4)C(=O)OC)C2)C1)C(=O)c1ccccc1.O([C@H]1[C@H]2C[C@H]([C@H](c3nc(cc4c3cccc4)C(=O)OC)C2)C1)C(=O)c1ccccc1
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	9.737 ± 0.004 Å
b	10.551 ± 0.004 Å
c	11.09 ± 0.004 Å
α	68.032 ± 0.007°
β	80.699 ± 0.007°
γ	75.858 ± 0.008°
Cell volume	1021.5 ± 0.7 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 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	0.1313
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.1845
Weighted residual factors for all reflections included in the refinement	0.2193
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
225920 (current)	2019-11-10	cif/ Adding structures of 4515815 via cif-deposit CGI script.	4515815.cif