Crystallography Open Database

Information card for entry 1502119

Preview

Coordinates	1502119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N3
Calculated formula	C16 H17 N3
SMILES	c12cc(c(cc1nnn2c1cc(c(cc1)C)C)C)C
Title of publication	Pd-catalyzed C-H activation/C-N bond formation: a new route to 1-aryl-1H-benzotriazoles.
Authors of publication	Kumar, Rapolu Kiran; Ali, Md Ashif; Punniyamurthy, Tharmalingam
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	8
Pages of publication	2102 - 2105
a	13.2943 ± 0.0007 Å
b	7.4099 ± 0.0004 Å
c	27.6216 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2721 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502119.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502119.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502119.cif
35437	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502119 via cif-deposit CGI script.	1502119.cif