Crystallography Open Database

Information card for entry 1554911

Preview

Coordinates	1554911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 F6 N2 O P Ru
Calculated formula	C27 H29 F6 N2 O P Ru
SMILES	c12cc(ccc1c1[n](c3c(o1)ccc(C)c3)[Ru]134562([N]#CC)[c]2([cH]1[cH]3[c]4(C)[cH]5[cH]62)C(C)C)C.[P](F)(F)(F)(F)(F)[F]
Title of publication	Transition metal catalysed C7 and ortho-selective halogenation of 2-arylbenzo[d]oxazoles
Authors of publication	Hong, Xi; Zhou, Quan; Huang, Shuang; Cui, He-Zhen; Li, Zhi-Ming; Hou, Xiu-Feng
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	13
Pages of publication	2226
a	10.7138 ± 0.0003 Å
b	10.8978 ± 0.0003 Å
c	12.099 ± 0.0003 Å
α	92.748 ± 0.001°
β	96.702 ± 0.001°
γ	90.476 ± 0.001°
Cell volume	1401.24 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238201 (current)	2019-11-24	cif/ Adding structures of 1554911 via cif-deposit CGI script.	1554911.cif