Crystallography Open Database

Information card for entry 2019777

2019776 << 2019777 >> 2019778

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Structure parameters

Chemical name	4-Amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
Formula	C11 H13 N3 O
Calculated formula	C11 H13 N3 O
SMILES	C1(=O)C(=C(C)N(C)N1c1ccccc1)N
Title of publication	A structural study of 4-aminoantipyrine and six of its Schiff base derivatives
Authors of publication	Mnguni, Malitsatsi J.; Lemmerer, Andreas
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	2
a	7.4519 ± 0.0001 Å
b	7.4519 ± 0.0001 Å
c	31.8705 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	1532.69 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for significantly intense reflections	0.033
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181867 (current)	2016-04-06	hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97.	2019777.cif 2019777.hkl
180865	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97.	2019777.cif 2019777.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019777.cif 2019777.hkl
129512	2015-01-11	cif/ hkl/ Adding structures of 2019777, 2019778, 2019779, 2019780, 2019781, 2019782, 2019783 via cif-deposit CGI script.	2019777.cif 2019777.hkl