Crystallography Open Database

Information card for entry 2238872

Preview

Coordinates	2238872.cif
Original IUCr paper	HTML

Structure parameters

Common name	N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)- 2-phenylacetamide
Chemical name	<i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-phenylacetamide
Formula	C19 H19 N3 O2
Calculated formula	C19 H19 N3 O2
SMILES	O=C(NC1C(=O)N(N(C=1C)C)c1ccccc1)Cc1ccccc1
Title of publication	<i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-phenylacetamide
Authors of publication	Kaur, Manpreet; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Narayana, B.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1726 - o1727
a	10.1258 ± 0.0007 Å
b	10.4671 ± 0.0008 Å
c	17.8888 ± 0.0012 Å
α	100.833 ± 0.006°
β	92.527 ± 0.005°
γ	116.812 ± 0.007°
Cell volume	1643.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0526
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238872.cif
92192	2014-01-12	cif/ Adding structures of 2238872 via cif-deposit CGI script.	2238872.cif