#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010636.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_2010636 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 222 _journal_page_last 224 _publ_section_title ; 3-(2-Furyl)-6-(4-methylphenyl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine and its 6-phenyl analogue ; loop_ _publ_author_name '\"Ozbey, S\"uheyla' 'Ulusoy, Nuray' 'Kendi, Engin' _chemical_formula_moiety 'C15 H12 N4 O1 S1' _chemical_formula_sum 'C15 H12 N4 O1 S1' _chemical_formula_weight 296.35 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x,y+1/2,-z+1/2' 'x,-y+1/2,z+1/2' _cell_length_a 9.3420(10) _cell_length_b 9.1060(10) _cell_length_c 16.2080(10) _cell_angle_alpha 90 _cell_angle_beta 92.580(10) _cell_angle_gamma 90 _cell_volume 1377.4(2) _cell_formula_units_Z 4 _cell_measurement_temperature 295 _exptl_crystal_density_diffrn 1.43 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol S1 .55632(7) .19030(10) .78080(4) .0557(2) Ueq . . S O1 .1516(2) .4867(2) 1.02040(10) .0609(5) Ueq . . O N1 .2597(2) .4417(3) .86340(10) .0508(6) Ueq . . N N2 .3277(2) .3763(3) .79750(10) .0548(6) Ueq . . N N3 .4343(2) .3028(2) .91380(10) .0380(5) Ueq . . N N4 .5366(2) .2488(2) .97070(10) .0373(5) Ueq . . N C1 .6096(2) .1374(3) .94660(10) .0363(6) Ueq . . C C2 .5779(3) .0610(3) .86550(10) .0465(6) Ueq . . C C3 .4310(3) .2958(3) .82950(10) .0447(8) Ueq . . C C4 .3256(2) .3970(3) .93200(10) .0398(6) Ueq . . C C5 .2850(2) .4286(3) 1.01480(10) .0407(6) Ueq . . C C6 .3450(3) .4069(3) 1.0908(2) .0478(8) Ueq . . C C7 .2437(3) .4545(3) 1.1475(2) .0590(8) Ueq . . C C8 .1298(3) .5005(4) 1.1027(2) .0692(8) Ueq . . C C9 .7210(2) .0814(3) 1.00590(10) .0356(6) Ueq . . C C10 .7611(3) .1613(3) 1.0766(2) .0479(6) Ueq . . C C11 .8586(3) .1051(3) 1.1344(2) .0530(8) Ueq . . C C12 .9217(2) -.0314(3) 1.12470(10) .0450(8) Ueq . . C C13 .8846(3) -.1081(3) 1.0539(2) .0467(6) Ueq . . C C14 .7862(2) -.0541(3) .99520(10) .0424(6) Ueq . . C C15 1.0259(3) -.0929(4) 1.1893(2) .0667(12) Ueq . . C H6 .438 .367 1.103 .0621 Uiso . . H H7 .256 .454 1.206 .0747 Uiso . . H H8 .045 .538 1.125 .0874 Uiso . . H H10 .720 .255 1.085 .0633 Uiso . . H H11 .884 .161 1.182 .0684 Uiso . . H H13 .928 -.201 1.045 .0608 Uiso . . H H14 .763 -.110 .947 .0557 Uiso . . H H21 .486 .004 .867 .0545 Uiso . . H H22 .652 -.006 .849 .0545 Uiso . . H H151 1.057 -.187 1.172 .0823 Uiso . . H H152 1.106 -.029 1.196 .0823 Uiso . . H H153 .980 -.102 1.240 .0823 Uiso . . H 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 _atom_site_aniso_type_symbol S1 .0555(3) .0822(5) .0296(3) .0068(4) .0041(2) .0008(3) S O1 .0518(9) .0800(10) .0506(9) .0240(10) .0001(8) .0010(10) O N1 .0530(10) .0560(10) .0430(10) .0060(10) -.0031(9) .0100(10) N N2 .0570(10) .0700(10) .0370(10) .0070(10) -.0038(9) .0120(10) N N3 .0364(9) .0470(10) .0302(8) -.0001(9) -.0023(7) .0031(9) N N4 .0366(9) .0440(10) .0310(8) -.0003(9) -.0028(7) .0025(8) N C1 .0360(10) .0410(10) .0320(10) -.0050(10) .0020(9) .0000(10) C C2 .0490(10) .0530(10) .0370(10) .0000(10) -.0030(10) -.0080(10) C C3 .0460(10) .058(2) .0300(10) -.0040(10) -.0004(9) .0070(10) C C4 .0390(10) .0400(10) .0400(10) -.0010(10) -.0010(10) .0060(10) C C5 .0380(10) .0380(10) .0460(10) .0030(10) .0000(10) .0010(10) C C6 .0430(10) .055(2) .0450(10) .0060(10) -.0040(10) -.0030(10) C C7 .0600(10) .076(2) .0410(10) .012(2) .0020(10) -.0110(10) C C8 .0610(10) .094(2) .0530(10) .028(2) .0080(10) -.008(2) C C9 .0340(10) .0400(10) .0330(10) -.0030(10) .0021(9) .0010(10) C C10 .0500(10) .0500(10) .0430(10) .0080(10) -.0060(10) -.0080(10) C C11 .0550(10) .064(2) .0390(10) .0020(10) -.0100(10) -.0090(10) C C12 .0370(10) .056(2) .0420(10) .0000(10) .0010(10) .0080(10) C C13 .0430(10) .0390(10) .0580(10) .0020(10) .0010(10) .0040(10) C C14 .0440(10) .0410(10) .0420(10) -.0050(10) -.0010(10) -.0050(10) C C15 .057(2) .085(2) .057(2) .016(2) -.0080(10) .011(2) C 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 . . 1.813(3) yes S1 C3 . . 1.732(3) yes O1 C5 . . 1.361(3) yes O1 C8 . . 1.364(3) yes N1 N2 . . 1.400(3) yes N1 C4 . . 1.310(3) yes N2 C3 . . 1.301(3) yes N3 N4 . . 1.388(2) yes N3 C3 . . 1.367(3) yes N3 C4 . . 1.371(3) yes N4 C1 . . 1.293(3) yes C1 C2 . . 1.505(3) yes C1 C9 . . 1.475(3) yes C2 H21 . . 1.004 no C2 H22 . . .969 no C4 C5 . . 1.441(3) yes C5 C6 . . 1.344(3) yes C6 C7 . . 1.417(4) yes C6 H6 . . .950 no C7 C8 . . 1.329(4) yes C7 H7 . . .950 no C8 H8 . . .950 no C9 C10 . . 1.395(3) yes C9 C14 . . 1.390(3) yes C10 C11 . . 1.375(4) yes C10 H10 . . .950 no C11 C12 . . 1.387(4) yes C11 H11 . . .950 no C12 C13 . . 1.376(3) yes C12 C15 . . 1.506(4) yes C13 C14 . . 1.382(3) yes C13 H13 . . .950 no C14 H14 . . .950 no C15 H151 . . .950 no C15 H152 . . .950 no C15 H153 . . .950 no