#------------------------------------------------------------------------------ #$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005000.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_2005000 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 1496 _journal_page_last 1499 _publ_section_title ; Methyl 9-Methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0^2,7^]trideca- 2,4,6-triene-13-carboxylate ; _chemical_formula_sum 'C13 H14 N2 O3 S' _chemical_formula_weight 278.33 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2-z' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 7.442(3) _cell_length_b 10.255(5) _cell_length_c 16.128(8) _cell_angle_alpha 90 _cell_angle_beta 90.92(5) _cell_angle_gamma 90 _cell_volume 1230.7(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.502 _exptl_crystal_density_meas 1.50(1) _cell_measurement_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .8405(3) .1974(2) .0187(1) 2.77(6) C(2) .8555(3) .2472(2) -.0677(1) 3.03(6) C(3) .9146(3) .1698(3) -.1306(2) 3.97(7) C(4) .9186(4) .2195(3) -.2100(2) 4.99(8) C(5) .8626(4) .3449(3) -.2266(2) 5.11(9) C(6) .8060(3) .4229(3) -.1631(2) 3.97(7) C(7) .8028(3) .3726(2) -.0850(1) 2.81(6) O(8) .7489(2) .4565(1) -.0235(1) 2.83(4) C(9) .7190(3) .4065(2) .0595(1) 2.37(6) N(10) .5490(2) .3416(2) .0601(1) 2.56(5) C(11) .5221(3) .2145(2) .0433(1) 2.49(5) N(12) .6612(2) .1421(2) .0300(1) 2.76(5) C(13) .8669(3) .3085(2) .0794(1) 2.48(6) C(14) .7109(3) .5265(2) .1104(1) 3.23(6) S(15) .31245(8) .15641(6) .04113(4) 3.34(2) C(16) .8751(3) .2637(2) .1668(1) 3.07(6) O(17) .8605(3) .1544(2) .1886(1) 6.14(7) O(18) .9098(2) .3591(2) .2181(1) 4.39(5) C(19) .9509(4) .3328(3) .3055(2) 4.87(9) H(C1) .9248(32) .1323(23) .0291(15) 2.8 H(C3) .9399(34) .0772(26) -.1226(16) 4.0 H(C4) .9597(38) .1700(28) -.2521(18) 5.0 H(C5) .8813(39) .3843(28) -.2792(18) 5.1 H(C6) .7702(34) .5160(27) -.1733(16) 3.9 H(N10) .4447(31) .3910(24) .0748(14) 2.5 H(N12) .6465(31) .538(24) .0074(14) 2.8 H(C13) .9784(31) .3454(23) .0681(14) 2.4 H1(C14) .8181(32) .5737(24) .1149(15) 3.2 H2(C14) .6736(32) .5069(25) .1658(15) 3.2 H3(C14) .6264(33) .5842(25) .0903(15) 3.2 H1(C19) 1.0234(37) .2868(28) .3153(17) 4.8 H2(C19) .8136(38) .2949(28) .3243(18) 4.8 H3(C19) .9023(38) .4211(27) .3396(18) 4.8