Crystallography Open Database

Information card for entry 7157370

Preview

Coordinates	7157370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H31 N O
Calculated formula	C24 H31 N O
SMILES	O=C1N(c2ccc(C(C)(C)C)cc2)c2c(C1(C)C)cc(cc2)C(C)(C)C
Title of publication	Copper-catalyzed C-H [3 + 2] annulation of N-substituted anilines with α-carbonyl alkyl bromides via C(sp<sup>3</sup>)-Br/C(sp<sup>2</sup>)-H functionalization.
Authors of publication	Cao, An-Zhu; Xiao, Yu-Ting; Wu, Yan-Chen; Song, Ren-Jie; Xie, Ye-Xiang; Li, Jin-Heng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	11
Pages of publication	2170 - 2174
a	5.9119 ± 0.0018 Å
b	15.078 ± 0.005 Å
c	23.745 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2116.6 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
250372 (current)	2020-04-05	cif/ Updating files of 7157370 Original log message: Adding full bibliography for 7157370.cif.	7157370.cif
248644	2020-03-03	cif/ Adding structures of 7157370 via cif-deposit CGI script.	7157370.cif