#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006619.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_2006619 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1493 _journal_page_last 1495 _publ_section_title ; Methyl 12-Acetyl-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0^2,7^] trideca-2,4,6-triene-13-carboxylate ; loop_ _publ_author_name 'Kettmann, Viktor' "Svetl\'ik, J\'an" _chemical_formula_moiety 'C15 H16 N2 O4 S ' _chemical_formula_sum 'C15 H16 N2 O4 S' _chemical_formula_weight 320.36 _chemical_melting_point 482 _symmetry_cell_setting 'triclinic ' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.962(3) _cell_length_b 9.651(4) _cell_length_c 10.009(4) _cell_angle_alpha 68.45(3) _cell_angle_beta 71.46(3) _cell_angle_gamma 81.52(3) _cell_volume 762.9(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.395 _exptl_crystal_density_meas 1.400(10) _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0505 _refine_ls_wR_factor_obs .1133 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S1 .51850(8) .22492(8) .48756(8) .0452(3) Uani d . 1 . S N1 .7123(2) .0759(2) .3299(2) .0392(5) Uani d . 1 . N C2 .6763(3) .2055(3) .3514(3) .0351(6) Uani d . 1 . C N3 .7682(3) .3215(2) .2502(2) .0407(5) Uani d . 1 . N C4 .8659(3) .3009(3) .1092(3) .0423(7) Uani d . 1 . C C5 .9639(3) .1581(3) .1489(3) .0449(7) Uani d . 1 . C C6 .8463(3) .0347(3) .2218(3) .0419(6) Uani d . 1 . C C7 .7674(3) .2908(3) .0179(3) .0438(7) Uani d . 1 . C C8 .7369(3) .1532(3) .0203(3) .0432(7) Uani d . 1 . C C9 .6509(4) .1434(4) -.0677(4) .0600(9) Uani d . 1 . C C10 .5933(5) .2705(5) -.1568(4) .0776(12) Uani d . 1 . C C11 .6194(5) .4074(5) -.1585(4) .0797(12) Uani d . 1 . C C12 .7075(4) .4178(4) -.0728(4) .0637(9) Uani d . 1 . C O1 .7914(2) .0230(2) .1075(2) .0462(5) Uani d . 1 . O C13 .7912(4) .4509(3) .2742(4) .0559(8) Uani d . 1 . C O2 .8420(4) .5570(3) .1659(3) .0931(10) Uani d . 1 . O C14 .7662(4) .4506(4) .4278(4) .0722(10) Uani d . 1 . C C15 1.0623(4) .1598(4) .2447(4) .0577(8) Uani d . 1 . C O3 1.0110(4) .1548(7) .3721(4) .157(2) Uani d . 1 . O O4 1.2073(2) .1576(3) .1809(2) .0705(7) Uani d . 1 . O C16 1.3124(4) .1577(5) .2642(4) .0835(12) Uani d . 1 . C C17 .9089(4) -.1184(4) .2946(4) .0591(8) Uani d . 1 . C H1 .6459 .0086 .3800 .048 Uiso d . 1 . H H4 .9388 .3773 .0600 .050 Uiso d . 1 . H H5 1.0372 .1492 .0600 .054 Uiso d . 1 . H H9 .6322 .0464 -.0600 .072 Uiso d . 1 . H H10 .5307 .2684 -.2200 .092 Uiso d . 1 . H H11 .5711 .5131 -.2200 .096 Uiso d . 1 . H H12 .7411 .5170 -.0800 .078 Uiso d . 1 . H H14A .8522 .5060 .4200 .085 Uiso d . 1 . H H14B .6567 .4960 .4600 .085 Uiso d . 1 . H H14C .7791 .3407 .5000 .085 Uiso d . 1 . H H16A 1.3226 .0569 .3200 .097 Uiso d . 1 . H H16B 1.4044 .2006 .2000 .097 Uiso d . 1 . H H16C 1.2633 .2283 .3200 .097 Uiso d . 1 . H H17A .9412 -.1319 .3800 .069 Uiso d . 1 . H H17B .8292 -.1794 .3000 .069 Uiso d . 1 . H H17C .9987 -.1491 .2200 .069 Uiso d . 1 . 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 S1 .0393(4) .0431(4) .0451(4) -.0066(3) .0058(3) -.0191(3) N1 .0351(12) .0370(11) .0371(11) -.0071(9) .0038(9) -.0130(9) C2 .0323(13) .0383(13) .0327(13) -.0070(10) -.0057(10) -.0107(11) N3 .0420(12) .0424(12) .0338(11) -.0157(10) .0014(9) -.0137(10) C4 .0393(14) .049(2) .0347(14) -.0179(12) .0014(11) -.0136(12) C5 .0298(13) .069(2) .0355(14) -.0081(12) .0022(11) -.0248(13) C6 .0370(14) .048(2) .0384(14) .0006(12) -.0023(11) -.0197(12) C7 .0417(15) .054(2) .0306(13) -.0098(12) -.0008(11) -.0139(12) C8 .0325(14) .059(2) .0385(14) -.0070(12) -.0011(11) -.0222(13) C9 .049(2) .085(2) .058(2) -.009(2) -.0108(15) -.039(2) C10 .069(2) .120(4) .059(2) .003(2) -.031(2) -.039(2) C11 .091(3) .091(3) .056(2) .010(2) -.033(2) -.018(2) C12 .075(2) .062(2) .045(2) -.004(2) -.016(2) -.009(2) O1 .0435(11) .0502(12) .0479(11) -.0055(9) -.0049(9) -.0254(9) C13 .053(2) .051(2) .057(2) -.0207(14) .0057(14) -.023(2) O2 .127(3) .0592(15) .072(2) -.047(2) .019(2) -.0220(13) C14 .077(2) .078(2) .073(2) -.027(2) -.001(2) -.047(2) C15 .039(2) .093(2) .049(2) .002(2) -.0094(13) -.037(2) O3 .061(2) .359(7) .101(2) .018(3) -.026(2) -.141(3) O4 .0350(12) .126(2) .0561(14) .0012(12) -.0134(10) -.0385(14) C16 .045(2) .140(4) .074(2) .000(2) -.027(2) -.038(2) C17 .054(2) .060(2) .057(2) .0160(15) -.0090(15) -.026(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C2 . 1.666(3) yes N1 C2 . 1.322(3) yes N1 C6 . 1.456(3) yes C2 N3 . 1.366(3) yes N3 C13 . 1.411(4) yes N3 C4 . 1.472(3) yes C4 C7 . 1.492(4) yes C4 C5 . 1.514(4) yes C5 C15 . 1.501(4) ? C5 C6 . 1.518(4) yes C6 O1 . 1.426(3) yes C6 C17 . 1.501(4) ? C7 C12 . 1.383(4) ? C7 C8 . 1.386(4) ? C8 O1 . 1.365(4) yes C8 C9 . 1.376(4) ? C9 C10 . 1.367(5) ? C10 C11 . 1.368(6) ? C11 C12 . 1.374(5) ? C13 O2 . 1.199(4) yes C13 C14 . 1.480(5) ? C15 O3 . 1.195(4) ? C15 O4 . 1.254(4) ? O4 C16 . 1.443(4) ? _cod_database_code 2006619