Crystallography Open Database

Information card for entry 2234245

Preview

Coordinates	2234245.cif
Structure factors	2234245.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	4-[3,4-Dimethyl-1-(4-methylphenyl)-5-oxo-4,5-dihydro-1<i>H</i>-pyrazol-4-yl]- 3,4-dimethyl-1-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-one
Formula	C24 H26 N4 O2
Calculated formula	C24 H26 N4 O2
SMILES	Cc1ccc(cc1)N1N=C([C@@](C1=O)(C)[C@]1(C)C(=NN(C1=O)c1ccc(cc1)C)C)C.Cc1ccc(cc1)N1N=C([C@](C1=O)(C)[C@@]1(C)C(=NN(C1=O)c1ccc(cc1)C)C)C
Title of publication	4-[3,4-Dimethyl-1-(4-methylphenyl)-5-oxo-4,5-dihydro-1<i>H</i>-pyrazol-4-yl]-3,4-dimethyl-1-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-one
Authors of publication	Wardell, Solange M. S. V.; Howie, Alan H.; Tiekink, Edward R. T.; Wardell, James L.
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	4
Pages of publication	o992 - o993
a	23.0007 ± 0.0008 Å
b	6.6712 ± 0.0002 Å
c	13.5967 ± 0.0005 Å
α	90°
β	92.566 ± 0.002°
γ	90°
Cell volume	2084.22 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	0.829
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
181264 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/42.	2234245.cif 2234245.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2234245.cif 2234245.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2234245.cif 2234245.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2234245.cif 2234245.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2234245.cif 2234245.hkl
55512	2012-05-05	cif/ Adding structures of 2234245 via cif-deposit CGI script.	2234245.cif