#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$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 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o500 _journal_page_last o501 _publ_section_title ; 3-Methyl-4-(7-methylthiazolo[3,2-a]pyrimidin-5-yl)-2-phenyl-1H-pyrazol-5-one dihydrate ; loop_ _publ_author_name 'Djerrari, B.' 'Essassi, E. M.' 'Fifani, J.' 'Pierrot, M.' _chemical_formula_moiety 'C17 H14 N4 O S, 2H2 O' _chemical_formula_sum 'C17 H18 N4 O3 S ' _chemical_formula_iupac 'C17 H14 N4 O S, 2H2 O' _chemical_formula_weight 358.42 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 21' 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' _cell_length_a 10.0535(2) _cell_length_b 10.9029(3) _cell_length_c 15.4808(5) _cell_angle_alpha 90.000(10) _cell_angle_beta 90.000(10) _cell_angle_gamma 90.000(10) _cell_volume 1696.89(8) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.403 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) Uij 1.00 O24 .36576(7) .74276(7) .31752(4) .0600(4) Uij 1.00 O25 .26024(9) .77902(6) .48815(5) .0757(5) Uij 1.00 N3 -.13838(6) .70939(5) .19417(4) .0267(3) Uij 1.00 N6 -.32606(6) .74093(6) .28683(4) .0340(3) Uij 1.00 N11 .16487(6) 1.00027(5) .09123(4) .0308(3) Uij 1.00 N12 .22914(7) .88971(7) .10855(5) .0286(3) Uij 1.00 C2 -.25302(8) .67288(7) .23491(5) .0297(3) Uij 1.00 C4 -.08615(9) .61977(7) .13880(5) .0346(4) Uij 1.00 C5 -.15852(9) .51627(7) .13991(5) .0386(4) Uij 1.00 C7 -.28203(8) .85484(7) .29990(5) .0351(4) Uij 1.00 C8 -.16830(8) .90095(7) .25935(5) .0337(4) Uij 1.00 C9 -.09181(7) .82945(6) .20527(5) .0280(4) Uij 1.00 C10 -.35667(11) .93188(8) .36299(6) .0519(5) Uij 1.00 C13 .14839(8) .80716(6) .15224(5) .0286(4) Uij 1.00 C14 .02441(8) .86994(6) .16126(5) .0287(4) Uij 1.00 C15 .04552(8) .98855(7) .12474(5) .0305(4) Uij 1.00 C16 -.05120(9) 1.09263(7) .11622(6) .0414(4) Uij 1.00 C18 .36713(8) .87873(6) .08993(5) .0275(4) Uij 1.00 C19 .44390(8) .98406(8) .08217(5) .0387(4) Uij 1.00 C20 .57781(9) .97353(9) .06292(6) .0464(5) Uij 1.00 C21 .63724(9) .85982(9) .05180(5) .0443(5) Uij 1.00 C22 .56009(9) .75577(9) .05942(5) .0417(5) Uij 1.00 C23 .42648(9) .76447(7) .07916(5) .0342(4) Uij 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) ?