Crystallography Open Database

Information card for entry 1540532

Preview

Coordinates	1540532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H65 N O5
Calculated formula	C47 H65 N O5
SMILES	C12=C([C@]3([C@H](CC2)C(C(=N\OC)\CC3)(Cc2ccc(C(=O)OC)cc2)Cc2ccc(cc2)C(=O)OC)C)CC[C@@]2([C@@]1(CC[C@H]2[C@@H](C)CCCC(C)C)C)C
Title of publication	β-Arylation of oxime ethers using diaryliodonium salts through activation of inert C(sp3)‒H bonds using a palladium catalyst
Authors of publication	Peng, Jing; Chen, Chao; Xi, Chanjuan
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1383
a	35.188 ± 0.007 Å
b	7.4837 ± 0.0015 Å
c	16.526 ± 0.003 Å
α	90°
β	98.87 ± 0.03°
γ	90°
Cell volume	4299.9 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1218
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.2153
Weighted residual factors for all reflections included in the refinement	0.2303
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
175900 (current)	2016-02-04	cif/ Updating files of 1540531, 1540532 Original log message: Adding full bibliography for 1540531--1540532.cif.	1540532.cif
170288	2015-11-14	cif/ Adding structures of 1540531, 1540532 via cif-deposit CGI script.	1540532.cif