Crystallography Open Database

Information card for entry 1554907

Preview

Coordinates	1554907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 N2 O10 Pd3
Calculated formula	C28 H36 N2 O10 Pd3
SMILES	c12c(cccc1)CO[N]([Pd]12[O]=C(O[Pd]2([O]=C(O[Pd]3(c4c(cccc4)CO[N]3=C(C)C)[O]=C(O2)C)C)[O]=C(O1)C)C)=C(C)C
Title of publication	Direct ortho-C-H functionalization of aromatic alcohols masked by acetone oxime ether via exo-palladacycle.
Authors of publication	Guo, Kun; Chen, Xiaolan; Guan, Mingyu; Zhao, Yingsheng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	7
Pages of publication	1802 - 1805
a	8.2684 ± 0.0004 Å
b	13.1049 ± 0.0005 Å
c	14.9823 ± 0.0006 Å
α	90°
β	98.209 ± 0.004°
γ	90°
Cell volume	1606.8 ± 0.12 Å³
Cell temperature	223 ± 0.1 K
Ambient diffraction temperature	223 ± 0.1 K
Number of distinct elements	5
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	0.0367
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0733
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
238197 (current)	2019-11-24	cif/ Adding structures of 1554907 via cif-deposit CGI script.	1554907.cif