Crystallography Open Database

Information card for entry 4106831

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Structure parameters

Formula	C19 H18 I N O
Calculated formula	C19 H18 I N O
SMILES	IC[C@]1(C[C@]2(N(C(=O)c3c2cccc3)C1)c1ccccc1)C
Title of publication	Palladium-Catalyzed Carbohalogenation: Bromide to Iodide Exchange and Domino Processes
Authors of publication	Stephen G. Newman; Jennifer K. Howell; Norman Nicolaus; Mark Lautens
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	14916 - 14919
a	6.9547 ± 0.0003 Å
b	14.3426 ± 0.0006 Å
c	16.3824 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1634.12 ± 0.12 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0698
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106831.cif
178814	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/68.	4106831.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106831.cif
53643	2012-04-20	cif/ Adding structures of 4106831 via cif-deposit CGI script.	4106831.cif