#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006992.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_2006992 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 242 _journal_page_last 244 _publ_section_title ; 6\a-Chloro-3\a-hydroxymethyl-2,2-dimethylpenam 1,1-Dioxide ; _space_group_IT_number 146 _symmetry_space_group_name_Hall 'R 3' _symmetry_space_group_name_H-M 'R 3 :H' _[local]_cod_cif_authors_sg_H-M 'R 3' loop_ _publ_author_name 'Andres E. Goeta' 'Carlos E. Boschetti' 'Oreste Mascaretti' 'Graciela Punte' _chemical_formula_sum 'C8 H12 Cl N O4 S' _chemical_formula_weight 253.70 _chemical_melting_point 386 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' _cell_length_a 21.511(5) _cell_length_b 21.511(5) _cell_length_c 6.369(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 2552(4) _cell_formula_units_Z 9 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.486 _diffrn_ambient_temperature 150(2) _refine_ls_R_factor_obs .0227 _refine_ls_wR_factor_obs .0582 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 S(1) .49814(3) .55304(3) .95554(10) .02071(13) Uani d . 1 . S C(2) .47239(13) .56608(12) .6898(4) .0204(5) Uani d . 1 . C C(3) .43388(12) .48841(12) .5961(4) .0188(4) Uani d . 1 . C N(4) .47399(10) .45467(10) .6785(4) .0188(4) Uani d . 1 . N C(5) .50040(12) .47120(12) .8971(4) .0186(4) Uani d . 1 . C C(6) .57168(13) .47733(13) .8225(5) .0251(5) Uani d . 1 . C C(7) .53820(13) .46302(13) .6009(5) .0244(5) Uani d . 1 . C O(8) .55734(10) .46092(11) .4251(4) .0343(5) Uani d . 1 . O Cl(9) .59147(4) .41196(4) .9177(2) .0432(2) Uani d . 1 . Cl O(10) .32490(9) .37382(10) .5517(3) .0214(4) Uani d . 1 . O O(11) .56801(11) .61125(10) 1.0134(3) .0308(4) Uani d . 1 . O O(12) .43912(10) .53330(10) 1.0978(3) .0284(4) Uani d . 1 . O C(13) .4246(2) .59965(15) .7097(5) .0304(6) Uani d . 1 . C C(14) .5415(2) .61505(14) .5680(4) .0307(6) Uani d . 1 . C C(15) .35454(12) .44325(12) .6474(4) .0198(5) Uani d . 1 . C H(31) .43944(12) .49207(12) .4400(4) .023 Uiso calc R 1 . H H(51) .47275(12) .43113(12) .9984(4) .022 Uiso calc R 1 . H H(61) .61325(13) .52719(13) .8375(5) .030 Uiso calc R 1 . H H(101) .320(2) .351(2) .643(7) .046(12) Uiso d . 1 . H H(131) .4056(10) .6014(11) .5712(7) .046 Uiso calc R 1 . H H(132) .4528(3) .6485(5) .766(3) .046 Uiso calc R 1 . H H(133) .3846(7) .5706(7) .805(3) .046 Uiso calc R 1 . H H(141) .5294(2) .6203(10) .4232(11) .046 Uiso calc R 1 . H H(142) .5725(5) .5938(6) .568(3) .046 Uiso calc R 1 . H H(143) .5666(6) .6623(4) .635(2) .046 Uiso calc R 1 . H H(151) .34809(12) .43781(12) .8015(4) .024 Uiso calc R 1 . H H(152) .32887(12) .46768(12) .5956(4) .024 Uiso calc R 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 S(1) .0265(3) .0199(3) .0141(2) .0104(2) -.0006(2) -.0023(2) C(2) .0274(12) .0157(10) .0137(11) .0074(9) -.0020(10) .0007(9) C(3) .0199(11) .0166(10) .0148(10) .0053(9) .0004(9) -.0003(8) N(4) .0163(9) .0183(9) .0175(9) .0055(8) .0017(8) -.0026(8) C(5) .0191(10) .0179(11) .0178(11) .0086(9) .0010(9) -.0001(9) C(6) .0187(11) .0210(11) .0330(14) .0080(10) -.0025(10) -.0055(10) C(7) .0159(10) .0185(11) .0306(13) .0025(9) .0018(10) -.0074(10) O(8) .0229(9) .0357(11) .0316(10) .0052(8) .0079(8) -.0131(9) C(l9) .0411(4) .0469(4) .0548(5) .0319(4) -.0067(4) -.0056(4) O(10) .0188(8) .0189(8) .0219(9) .0059(7) -.0014(7) -.0006(8) O(11) .0346(10) .0256(9) .0267(10) .0109(8) -.0090(8) -.0098(8) O(12) .0389(11) .0362(10) .0180(8) .0248(9) .0059(8) .0020(8) C(13) .0408(15) .0242(12) .0298(14) .0189(12) -.0067(12) -.0013(11) C(14) .0371(15) .0205(12) .0196(12) .0031(11) .0045(11) .0008(10) C(15) .0172(11) .0199(10) .0215(11) .0086(9) -.0026(9) -.0022(9) 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 S(1) O(12) . 1.440(2) yes S(1) O(11) . 1.442(2) yes S(1) C(5) . 1.824(2) yes S(1) C(2) . 1.845(3) yes C(2) C(13) . 1.529(4) yes C(2) C(14) . 1.535(3) yes C(2) C(3) . 1.565(3) yes C(3) N(4) . 1.474(3) yes C(3) C(15) . 1.518(3) yes N(4) C(7) . 1.392(3) yes N(4) C(5) . 1.478(4) yes C(5) C(6) . 1.547(3) yes C(6) C(7) . 1.544(4) yes C(6) Cl(9) . 1.768(3) yes C(7) O(8) . 1.202(4) yes O(10) C(15) . 1.434(3) yes C(3) H(31) . 1.00 no C(5) H(51) . 1.00 no C(6) H(61) . 1.00 no O(10) H(101) . .73(4) no C(13) H(131) . .98 no C(13) H(132) . .98 no C(13) H(133) . .98 no C(14) H(141) . .98 no C(14) H(142) . .98 no C(14) H(143) . .98 no C(15) H(151) . .99 no C(15) H(152) . .99 no _cod_database_code 2006992