Crystallography Open Database

Information card for entry 4026003

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Structure parameters

Formula	C13 H18 N2 O
Calculated formula	C13 H16 N2 O
SMILES	c12ccccc1cc(n2C)N1CCOCC1
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	8.3 ± 0.02 Å
b	17.24 ± 0.04 Å
c	8.57 ± 0.02 Å
α	90°
β	94.73 ± 0.02°
γ	90°
Cell volume	1222 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0783
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026003.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.	4026003.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026003.cif
37412	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026003 via cif-deposit CGI script.	4026003.cif