Crystallography Open Database

Information card for entry 4119198

4119197 << 4119198 >> 4119199

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Structure parameters

Formula	C18 H19 N O
Calculated formula	C18 H19 N O
SMILES	O=n1c(c2ccccc2)cccc1[C@@H]1[C@@H]2C[C@@H](CC2)C1.O=n1c(c2ccccc2)cccc1[C@H]1[C@H]2C[C@H](CC2)C1
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	11.3232 ± 0.0001 Å
b	6.4161 ± 0.0001 Å
c	19.396 ± 0.0002 Å
α	90°
β	97.54 ± 0.001°
γ	90°
Cell volume	1396.95 ± 0.03 Å³
Cell temperature	290 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	4119198.cif
178962	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 4/11/91.	4119198.cif
103268	2014-02-27	cif/ Adding structures of 4119198 via cif-deposit CGI script.	4119198.cif