#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200360.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200360
loop_
_publ_author_name
'Djerrari, B.'
'Essassi, E. M.'
'Fifani, J.'
'Pierrot, M.'
_publ_section_title
;
3-Methyl-4-(7-methylthiazolo[3,2-a]pyrimidin-5-yl)-2-phenyl-1H-pyrazol-5-one
dihydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o500
_journal_page_last               o501
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C17 H14 N4 O S, 2H2 O'
_chemical_formula_moiety         'C17 H14 N4 O S, 2H2 O'
_chemical_formula_sum            'C17 H18 N4 O3 S'
_chemical_formula_weight         358.42
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0535(2)
_cell_length_b                   10.9029(3)
_cell_length_c                   15.4808(5)
_cell_measurement_temperature    298
_cell_volume                     1696.89(8)
_exptl_crystal_density_diffrn    1.403
_[local]_cod_chemical_formula_sum_orig 'C17 H18 N4 O3 S '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
24 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200360
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
'-X+ 1/2,-Y,+Z+ 1/2'
'+X+ 1/2,-Y+ 1/2,-Z'
'-X,+Y+ 1/2,-Z+ 1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
S1 -.29350(2) .524390(18) .207952(13) .03785(5) Uiso 1.00
O17 .1861(17) .7045(14) .1803(11) .0366(3) Uani 1.00
O24 .36576(7) .74276(7) .31752(4) .0600(4) Uani 1.00
O25 .26024(9) .77902(6) .48815(5) .0757(5) Uani 1.00
N3 -.13838(6) .70939(5) .19417(4) .0267(3) Uani 1.00
N6 -.32606(6) .74093(6) .28683(4) .0340(3) Uani 1.00
N11 .16487(6) 1.00027(5) .09123(4) .0308(3) Uani 1.00
N12 .22914(7) .88971(7) .10855(5) .0286(3) Uani 1.00
C2 -.25302(8) .67288(7) .23491(5) .0297(3) Uani 1.00
C4 -.08615(9) .61977(7) .13880(5) .0346(4) Uani 1.00
C5 -.15852(9) .51627(7) .13991(5) .0386(4) Uani 1.00
C7 -.28203(8) .85484(7) .29990(5) .0351(4) Uani 1.00
C8 -.16830(8) .90095(7) .25935(5) .0337(4) Uani 1.00
C9 -.09181(7) .82945(6) .20527(5) .0280(4) Uani 1.00
C10 -.35667(11) .93188(8) .36299(6) .0519(5) Uani 1.00
C13 .14839(8) .80716(6) .15224(5) .0286(4) Uani 1.00
C14 .02441(8) .86994(6) .16126(5) .0287(4) Uani 1.00
C15 .04552(8) .98855(7) .12474(5) .0305(4) Uani 1.00
C16 -.05120(9) 1.09263(7) .11622(6) .0414(4) Uani 1.00
C18 .36713(8) .87873(6) .08993(5) .0275(4) Uani 1.00
C19 .44390(8) .98406(8) .08217(5) .0387(4) Uani 1.00
C20 .57781(9) .97353(9) .06292(6) .0464(5) Uani 1.00
C21 .63724(9) .85982(9) .05180(5) .0443(5) Uani 1.00
C22 .56009(9) .75577(9) .05942(5) .0417(5) Uani 1.00
C23 .42648(9) .76447(7) .07916(5) .0342(4) Uani 1.00
H4 -.0090 .6253 .1024 .054561 Uiso 1.00
H5 -.1328 .4476 .1049 .058620 Uiso 1.00
H8 -.1422 .9851 .2680 .053746 Uiso 1.00
H19 .4041 1.0638 .0889 .058702 Uiso 1.00
H20 .6310 1.0463 .0572 .066406 Uiso 1.00
H21 .7304 .8528 .0394 .064324 Uiso 1.00
H22 .5986 .6761 .0508 .061689 Uiso 1.00
H23 .3743 .6914 .0861 .054236 Uiso 1.00
H10A -.3172 1.0116 .3673 .071882 Uiso 1.00
H10B -.3542 .8927 .4185 .071882 Uiso 1.00
H10C -.4474 .9400 .3445 .071882 Uiso 1.00
H16A -.0077 1.1604 .0886 .061369 Uiso 1.00
H16B -.0810 1.1171 .1726 .061369 Uiso 1.00
H16C -.1262 1.0675 .0822 .0614 Uiso 1.00
H24A .4704 .7399 .3079 .080 Uiso 1.00
H24B .3205 .7047 .2732 .080 Uiso 1.00
H25A .3192 .7738 .4363 .0957 Uiso 1.00
H25B .2685 .8594 .5217 .0957 Uiso 1.00
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O17 .0370 .0275(3) .0454(3) .0015(2) .0009(2) .0066(2)
O24 .0519(4) .0760(5) .0522(4) -.0044(4) -.0044(3) .0008(4)
O25 .0975(7) .0544(4) .0754(5) -.0244(4) .0125(4) -.0210(4)
N3 .0267(3) .0233(3) .0302(3) -.0042(3) .0001(3) .0002(2)
N6 .0306(4) .0311(3) .0404(3) -.0037(3) .0047(3) .0011(3)
N11 .0267(4) .0256(3) .0402(3) -.0023(2) -.0011(3) .0058(3)
N12 .0244(4) .0252(3) .0362(3) .0012(3) .0032(3) .0035(3)
C2 .0282(4) .0276(4) .0332(4) -.0032(3) -.0032(3) .0043(3)
C4 .0418(5) .0285(4) .0333(4) .0002(3) .0042(3) -.0036(3)
C5 .0476(5) .0283(4) .0400(4) -.0028(4) -.0037(3) -.0051(3)
C7 .0331(4) .0308(4) .0414(4) .0041(4) -.0009(4) .0005(3)
C8 .0373(5) .0226(4) .0413(4) -.0032(3) .0013(3) -.0016(3)
C9 .0302(4) .0211(3) .0328(4) -.0038(3) -.0036(3) .0035(3)
C10 .0460(6) .0427(5) .0669(6) .0021(4) .0155(5) -.0072(4)
C13 .0335(4) .0224(4) .0297(4) -.0030(3) -.0006(3) -.0018(3)
C14 .0293(4) .0230(4) .0339(4) -.0027(3) .0012(3) -.0018(3)
C15 .0307(4) .0258(4) .0350(4) -.0047(3) -.0022(3) .0000(3)
C16 .0381(5) .0313(4) .0547(5) .0063(4) -.0035(4) .0058(4)
C18 .0262(4) .0266(4) .0297(4) -.0046(3) .0017(3) -.0012(3)
C19 .0344(5) .0325(4) .0492(5) -.0032(4) .0044(4) -.0086(4)
C20 .0345(5) .0488(5) .0559(5) -.0134(4) .0046(4) -.0095(5)
C21 .0296(5) .0610(6) .0424(5) .0030(4) .0014(4) -.0043(4)
C22 .0406(5) .0490(5) .0354(4) .0124(4) .0031(4) .0023(4)
C23 .0385(5) .0295(4) .0347(4) .0052(3) .0034(3) .0052(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 . . 1.7207(7) ?
S1 C5 . . 1.7202(9) ?
O17 C13 . . 1.259(16) ?
N3 C2 . . 1.3727(9) ?
N3 C4 . . 1.4019(9) ?
N3 C9 . . 1.4008(9) ?
N6 C2 . . 1.3176(10) ?
N6 C7 . . 1.3339(10) ?
N11 N12 . . 1.3937(5) ?
N11 C15 . . 1.3135(9) ?
N12 C13 . . 1.3881(7) ?
N12 C18 . . 1.4220(8) ?
C4 C5 . . 1.3429(11) ?
C7 C8 . . 1.3980(11) ?
C7 C10 . . 1.4908(11) ?
C8 C9 . . 1.3785(11) ?
C9 C14 . . 1.4229(10) ?
C13 C14 . . 1.4289(10) ?
C14 C15 . . 1.4272(10) ?
C15 C16 . . 1.5002(11) ?
C18 C19 . . 1.3890(11) ?
C18 C23 . . 1.3913(11) ?
C19 C20 . . 1.3836(12) ?
C20 C21 . . 1.3870(13) ?
C21 C22 . . 1.3794(13) ?
C22 C23 . . 1.3809(12) ?