Crystallography Open Database

Information card for entry 4518533

Preview

Coordinates	4518533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 N2 O
Calculated formula	C15 H22 N2 O
Title of publication	Photoinduced Metal-Free α-C(sp3)‒H Carbamoylation of Saturated Aza-Heterocycles via Rationally Designed Organic Photocatalyst
Authors of publication	Yi, Ming-Jun; Zhang, Huan-Xin; Xiao, Teng-Fei; Zhang, Ji-Hua; Feng, Zhi-Tao; Wei, Li-Pu; Xu, Guo-Qiang; Xu, Peng-Fei
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	6
Pages of publication	3466 - 3472
a	12.771 ± 0.0006 Å
b	12.1463 ± 0.0005 Å
c	9.6862 ± 0.0004 Å
α	90°
β	92.048 ± 0.004°
γ	90°
Cell volume	1501.57 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0646
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263580 (current)	2021-04-04	cif/ Updating files of 4518533 Original log message: Adding full bibliography for 4518533.cif.	4518533.cif
262416	2021-03-04	cif/ Adding structures of 4518533 via cif-deposit CGI script.	4518533.cif