Crystallography Open Database

Information card for entry 2015393

2015392 << 2015393 >> 2015394

Preview

Coordinates	2015393.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	2-(4-Methylphenyl)-8,8-dimethyl-6,7,8,9- tetrahydropyrazolo[2,3-a]quinazolin-6-one monohydrate
Formula	C19 H21 N3 O2
Calculated formula	C19 H21 N3 O2
SMILES	n1c(c2ccc(C)cc2)cc2ncc3C(=O)CC(C)(C)Cc3n12.O
Title of publication	Four 2-aryl-8,8-dimethyl-6,7,8,9-tetrahydropyrazolo[2,3-<i>a</i>]quinazolin-6-ones: isolated molecules, hydrogen-bonded dimers, and π-stacked chains of hydrogen-bonded dimers
Authors of publication	Cruz, Silvia; Quiroga, Jairo; de la Torre, José M.; Cobo, Justo; Low, John N.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2006
Journal volume	62
Journal issue	6
Pages of publication	o364 - o368
a	5.819 ± 0.0007 Å
b	10.464 ± 0.0013 Å
c	13.847 ± 0.002 Å
α	78.447 ± 0.012°
β	79.647 ± 0.009°
γ	84.882 ± 0.012°
Cell volume	811.37 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1809
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.2227
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	2015393.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.	2015393.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2015393.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2015393.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2015393.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).	2015393.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.	2015393.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.	2015393.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2015393.cif
179	2008-02-29	Adding CIF files from today's Acta-Cryst-C-2006-04_12/ deposition.	2015393.cif