Crystallography Open Database

Information card for entry 1516713

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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	8.762 ± 0.004 Å
b	27.035 ± 0.011 Å
c	8.561 ± 0.004 Å
α	90°
β	99.436 ± 0.009°
γ	90°
Cell volume	2000.5 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0595
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516713.cif
176729	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.	1516713.cif
119285	2014-07-05	cif/ Updating files of 1516713, 1516714, 1516715 Original log message: Adding full bibliography for 1516713--1516715.cif.	1516713.cif
118091	2014-06-26	cif/ Adding structures of 1516713 via cif-deposit CGI script.	1516713.cif