Crystallography Open Database

Information card for entry 1516715

Preview

Coordinates	1516715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N2 O6
Calculated formula	C21 H22 N2 O6
SMILES	N(N(c1ccccc1)C)(C(=O)c1ccc(OC)cc1)/C(=C/C(=O)OC)C(=O)OC
Title of publication	Rhodium-Catalyzed Addition-Cyclization of Hydrazines with Alkynes: Pyrazole Synthesis via Unexpected C-N Bond Cleavage.
Authors of publication	Li, Deng Yuan; Mao, Xiao Feng; Chen, Hao Jie; Chen, Guo Rong; Liu, Pei Nian
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	13
Pages of publication	3476 - 3479
a	9.0549 ± 0.0018 Å
b	10.608 ± 0.002 Å
c	11.805 ± 0.002 Å
α	71.659 ± 0.004°
β	87.306 ± 0.004°
γ	73.948 ± 0.004°
Cell volume	1033.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1516715.cif
119285	2014-07-05	cif/ Updating files of 1516713, 1516714, 1516715 Original log message: Adding full bibliography for 1516713--1516715.cif.	1516715.cif
118093	2014-06-26	cif/ Adding structures of 1516715 via cif-deposit CGI script.	1516715.cif