Crystallography Open Database

Information card for entry 4026002

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Structure parameters

Formula	C18 H18 N2
Calculated formula	C18 H18 N2
SMILES	C1c2ccccc2N(C1c1cn(c2ccccc12)C)C
Title of publication	Iodine-Induced Regioselective C-C and C-N Bonds Formation of N-Protected Indoles
Authors of publication	Ying-Xiu Li; Ke-Gong Ji; Hai-Xi Wang; Shaukat Ali; Yong-Min Liang
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	744 - 747
a	7.4091 ± 0.0017 Å
b	10.304 ± 0.002 Å
c	10.827 ± 0.002 Å
α	65.477 ± 0.003°
β	74.681 ± 0.002°
γ	83.961 ± 0.003°
Cell volume	725.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1146
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1932
Weighted residual factors for all reflections included in the refinement	0.2256
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026002.cif
178439	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60.	4026002.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026002.cif
37411	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026002 via cif-deposit CGI script.	4026002.cif