Crystallography Open Database

Information card for entry 1504671

Preview

Coordinates	1504671.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-{2-[(dimethylamino)carbonyl]-3-oxobutyl}-1H-1-pyrazolecarboxamide
Formula	C11 H16 N4 O3
Calculated formula	C11 H16 N4 O3
SMILES	C(=O)(N)n1ccc(n1)CC(C(=O)N(C)C)C(=O)C
Title of publication	Flexible protocol for the chemo- and regioselective building of pyrroles and pyrazoles by reactions of Danishefsky's dienes with 1,2-diaza-1,3-butadienes.
Authors of publication	Attanasi, Orazio A.; Favi, Gianfranco; Filippone, Paolino; Giorgi, Gianluca; Mantellini, Fabio; Moscatelli, Giada; Spinelli, Domenico
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	10
Pages of publication	1983 - 1986
a	7.806 ± 0.001 Å
b	11.454 ± 0.002 Å
c	14.543 ± 0.003 Å
α	90°
β	94.36 ± 0.02°
γ	90°
Cell volume	1296.5 ± 0.4 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	0.0587
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1504671.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504671.cif
42275	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504671 via cif-deposit CGI script.	1504671.cif