Crystallography Open Database

Information card for entry 2011640

2011639 << 2011640 >> 2011641

Preview

Coordinates	2011640.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	4-Acetyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazole-3-one hydrate
Formula	C12 H14 N2 O3
Calculated formula	C12 H14 N2 O3
SMILES	CC1=C(C(=O)N(c2ccccc2)N1)C(=O)C.O
Title of publication	4-Acetyl-5-methyl-2-phenyl-1,2-dihydro-3<i>H</i>-pyrazol-3-one hydrate
Authors of publication	Gloe, Karsten; Uzoukwu, Bieluonwu A.; Rademacher, Otto; 4-Acetyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazole-3-one hydrate
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	12
Pages of publication	e580 - e581
a	7.419 ± 0.004 Å
b	7.522 ± 0.004 Å
c	21.814 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1217.3 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.037
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
201957 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2011640.cif
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.	2011640.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2011640.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2011640.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2011640.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2011640.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2011640.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2011640.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	2011640.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2011640.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	2011640.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	2011640.cif