Crystallography Open Database

Information card for entry 7153634

Preview

Coordinates	7153634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 I2 N3 O
Calculated formula	C13 H9 I2 N3 O
SMILES	c12cccc(c1nnn2c1cc(c(cc1)OC)I)I
Title of publication	Deproto-metallation using a mixed lithium-zinc base and computed CH acidity of 1-aryl 1H-benzotriazoles and 1-aryl 1H-indazoles.
Authors of publication	Nagaradja, Elisabeth; Chevallier, Floris; Roisnel, Thierry; Dorcet, Vincent; Halauko, Yury S.; Ivashkevich, Oleg A.; Matulis, Vadim E.; Mongin, Florence
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	9
Pages of publication	1475 - 1487
a	4.2004 ± 0.0002 Å
b	20.7217 ± 0.0014 Å
c	15.9102 ± 0.0011 Å
α	90°
β	97.125 ± 0.003°
γ	90°
Cell volume	1374.12 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.217
Diffraction radiation probe	x-ray
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
180322 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/36.	7153634.cif
105748	2014-03-12	cif/ Adding structures of 7153623, 7153624, 7153625, 7153626, 7153627, 7153628, 7153629, 7153630, 7153631, 7153632, 7153633, 7153634, 7153635 via cif-deposit CGI script.	7153634.cif