Crystallography Open Database

Information card for entry 1512096

1512095 << 1512096 >> 1512097

Preview

Coordinates	1512096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 Cl N3 O3
Calculated formula	C16 H10 Cl N3 O3
SMILES	c1(c2cc(ccc2)Cl)ccc(=O)n(c2c(cccc2)N(=O)=O)n1
Title of publication	Relay Catalysis by a Multifunctional Cu Catalyst in a Tandem Dehydro-/Dehalogenation Sequence along with N-Arylation.
Authors of publication	Liang, Lei; Wang, Wei; Xu, Fengrong; Niu, Yan; Sun, Qi; Xu, Ping
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2770 - 2773
a	7.2229 ± 0.0004 Å
b	13.4298 ± 0.0007 Å
c	15.5038 ± 0.0008 Å
α	95.483 ± 0.004°
β	98.449 ± 0.005°
γ	99.913 ± 0.005°
Cell volume	1454.06 ± 0.14 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7107 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.	1512096.cif
87226	2013-07-14	cif/ Adding structures of 1512096 via cif-deposit CGI script.	1512096.cif