Crystallography Open Database

Information card for entry 4119200

4119199 << 4119200 >> 4119201

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Structure parameters

Formula	C38 H54 Cl10 N2 O2 Si
Calculated formula	C38 H54 Cl10 N2 O2 Si
SMILES	[Cl-].[Si](O[C@@H](c1cc(n(=O)c2ccccc12)C12CC3CC(C2)CC(C1)C3)[C@@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C)(C(C)(C)C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Palladium-Catalyzed C-H Activation/Cross-Coupling of Pyridine N-Oxides with Nonactivated Secondary Alkyl Bromides
Authors of publication	Bin Xiao; Zhao-Jing Liu; Lei Liu; Yao Fu
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	616 - 619
a	10.8079 ± 0.0013 Å
b	11.3243 ± 0.0011 Å
c	39.272 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4806.6 ± 1 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1031
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.223
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119200.cif
178963	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/92.	4119200.cif
103271	2014-02-27	cif/ Adding structures of 4119200 via cif-deposit CGI script.	4119200.cif