Crystallography Open Database

Information card for entry 1565715

Preview

Coordinates	1565715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H20 N2
Calculated formula	C31 H20 N2
SMILES	N#Cc1ccc(cc1)c1n(c2cc(cc3c2cccc3)c2ccccc2)c2ccccc2c1
Title of publication	Cu(i) catalysis for selective condensation/bicycloaromatization of two different arylalkynes: direct and general construction of functionalized C-N axial biaryl compounds.
Authors of publication	Shang, Qian; Tang, Haifang; Liu, Yongping; Yin, MingMing; Su, Lebin; Xie, Shimin; Liu, Lixin; Yang, Wen; Chen, Yi; Dong, Jianyu; Zhou, Yongbo; Yin, Shuang-Feng
Journal of publication	Chemical science
Year of publication	2021
Journal volume	13
Journal issue	1
Pages of publication	263 - 273
a	18.4424 ± 0.0011 Å
b	17.3145 ± 0.0011 Å
c	7.318 ± 0.0005 Å
α	90°
β	93.009 ± 0.002°
γ	90°
Cell volume	2333.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0422
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
272568 (current)	2022-02-04	cif/ Updating files of 1565715 Original log message: Adding full bibliography for 1565715.cif.	1565715.cif
271368	2021-12-14	cif/ Adding structures of 1565715 via cif-deposit CGI script.	1565715.cif