Crystallography Open Database

Information card for entry 7127427

Preview

Coordinates	7127427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H23 N2 O
Calculated formula	C32 H21 N2 O
SMILES	N(c1cccc2c1c(ccc2)C(=C\C#Cc1ccccc1)\c1ccccc1)C(=O)c1ncccc1
Title of publication	Cobalt(ii)-catalyzed hydroarylation of 1,3-diynes and internal alkynes with picolinamides promoted by alcohol.
Authors of publication	Gao, Yuan; Zhang, Mengfan; Wang, Chaoyu; Yang, Zhen; Huang, Xianqiang; Feng, Ruokun; Qi, Chenze
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	91
Pages of publication	14231 - 14234
a	10.6041 ± 0.0011 Å
b	18.1154 ± 0.0019 Å
c	13.0961 ± 0.0016 Å
α	90°
β	104.601 ± 0.003°
γ	90°
Cell volume	2434.5 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1572
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1926
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
260684 (current)	2021-01-07	cif/ Updating files of 7127425, 7127426, 7127427 Original log message: Adding full bibliography for 7127425--7127427.cif.	7127427.cif
258497	2020-10-21	cif/ Adding structures of 7127425, 7127426, 7127427 via cif-deposit CGI script.	7127427.cif