Crystallography Open Database

Information card for entry 1554910

Preview

Coordinates	1554910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H21 N O2
Calculated formula	C30 H21 N O2
SMILES	c1ccccc1C(=O)O/C(=C\c1ccccc1)c1cc2ccccc2c(c2ccccc2)n1
Title of publication	Tuneable access to isoquinolines via a transition-metal-free C(sp3)‒C(sp3) bond cleavage rearrangement reaction
Authors of publication	Wang, Jian; Cai, Panyuan; He, Yimiao; Liu, Yuan; Zhong, Ling; Ding, Shumin; Shang, Yongjia
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	14
Pages of publication	2430
a	10.5982 ± 0.0007 Å
b	10.2369 ± 0.0007 Å
c	20.9415 ± 0.0014 Å
α	90°
β	99.629 ± 0.001°
γ	90°
Cell volume	2240 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
238200 (current)	2019-11-24	cif/ Adding structures of 1554910 via cif-deposit CGI script.	1554910.cif