#------------------------------------------------------------------------------ #$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011393.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_2011393 loop_ _publ_author_name 'Ghosh, Sutapa' 'Jennissen, Jason D.' 'Zheng, Yaguo' 'Uckun, Fatih M.' _publ_section_title ; Three leflunomide metabolite analogs ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 1254 _journal_page_last 1257 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'C12 H12 N2 O4 S' _chemical_formula_sum 'C12 H12 N2 O4 S' _chemical_formula_weight 280.30 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 115.4780(10) _cell_angle_beta 95.9410(10) _cell_angle_gamma 93.0350(10) _cell_formula_units_Z 2 _cell_length_a 5.4734(3) _cell_length_b 11.4048(6) _cell_length_c 11.5200(6) _cell_measurement_temperature 295(2) _cell_volume 641.88(6) _diffrn_ambient_temperature 295(2) _exptl_crystal_density_diffrn 1.450 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2011393 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 .18636(8) .72706(4) .08772(4) .04348(16) Uani d . 1 . . S N1 -.1711(3) 1.13535(12) .39287(14) .0403(3) Uani d D 1 . . N H1 -.247(3) 1.0773(15) .407(2) .054(6) Uiso d D 1 . . H N11 -.6427(4) 1.10486(15) .57420(18) .0662(5) Uani d . 1 . . N O1 .1075(3) .67815(13) .17522(14) .0622(4) Uani d . 1 . . O O2 .4265(3) .70436(14) .04929(16) .0710(5) Uani d . 1 . . O O7 -.1032(3) 1.35314(11) .44916(14) .0564(4) Uani d . 1 . . O O9 -.3146(3) 1.51540(11) .62330(14) .0560(4) Uani d D 1 . . O H9 -.223(4) 1.485(2) .5662(18) .074(7) Uiso d D 1 . . H C1 -.0055(3) 1.08639(15) .30128(15) .0370(4) Uani d . 1 . . C C2 .1493(4) 1.16422(16) .26817(18) .0481(4) Uani d . 1 . . C H2B .1434 1.2542 .3050 .058 Uiso calc R 1 . . H C3 .3124(4) 1.10813(18) .1803(2) .0586(5) Uani d . 1 . . C H3A .4151 1.1612 .1589 .070 Uiso calc R 1 . . H C4 .3252(4) .97491(18) .12390(19) .0527(5) Uani d . 1 . . C H4A .4359 .9378 .0655 .063 Uiso calc R 1 . . H C5 .1686(3) .89833(15) .15682(16) .0394(4) Uani d . 1 . . C C6 .0049(3) .95122(15) .24385(16) .0395(4) Uani d . 1 . . C H6A -.0982 .8975 .2643 .047 Uiso calc R 1 . . H C7 -.2140(3) 1.26115(15) .46070(16) .0386(4) Uani d . 1 . . C C8 -.3970(3) 1.28887(15) .55049(15) .0375(4) Uani d . 1 . . C C9 -.4378(3) 1.41522(15) .62732(16) .0405(4) Uani d . 1 . . C C10 -.6188(4) 1.45202(18) .72103(19) .0523(5) Uani d . 1 . . C H10A -.7170 1.5144 .7093 .078 Uiso calc PR .59(2) . . H H10B -.5323 1.4899 .8080 .078 Uiso calc PR .59(2) . . H H10C -.7241 1.3756 .7065 .078 Uiso calc PR .59(2) . . H H10D -.5986 1.4055 .7732 .078 Uiso calc PR .41(2) . . H H10E -.7833 1.4300 .6745 .078 Uiso calc PR .41(2) . . H H10F -.5915 1.5443 .7760 .078 Uiso calc PR .41(2) . . H C11 -.5334(3) 1.18660(16) .56395(17) .0440(4) Uani d . 1 . . C C12 -.0315(4) .66208(19) -.05261(19) .0553(5) Uani d . 1 . . C H12A -.0330 .5688 -.0947 .083 Uiso calc R 1 . . H H12B .0112 .6978 -.1105 .083 Uiso calc R 1 . . H H12C -.1922 .6840 -.0296 .083 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 S1 .0465(3) .0326(2) .0486(3) .01200(17) .01693(18) .01218(19) N1 .0526(8) .0252(6) .0454(8) .0040(6) .0247(6) .0137(6) N11 .0868(13) .0383(8) .0797(12) .0061(8) .0514(10) .0231(8) O1 .0955(11) .0397(7) .0585(8) .0151(7) .0223(8) .0248(6) O2 .0498(8) .0541(8) .0941(11) .0194(6) .0265(8) .0135(8) O7 .0747(9) .0282(6) .0703(9) .0050(6) .0417(7) .0184(6) O9 .0733(9) .0265(6) .0641(9) .0037(6) .0336(7) .0111(6) C1 .0444(9) .0307(8) .0369(8) .0049(6) .0149(7) .0134(6) C2 .0651(11) .0307(8) .0508(10) .0047(7) .0275(9) .0158(7) C3 .0731(13) .0432(10) .0667(12) .0020(9) .0400(10) .0247(9) C4 .0617(11) .0433(10) .0554(11) .0099(8) .0342(9) .0176(8) C5 .0449(9) .0318(8) .0408(9) .0063(6) .0150(7) .0130(7) C6 .0462(9) .0297(8) .0448(9) .0033(6) .0188(7) .0157(7) C7 .0478(9) .0281(8) .0405(8) .0032(6) .0146(7) .0139(7) C8 .0467(9) .0283(7) .0380(8) .0031(6) .0147(7) .0131(6) C9 .0484(9) .0310(8) .0403(9) .0043(7) .0128(7) .0126(7) C10 .0606(11) .0393(9) .0521(10) .0096(8) .0248(9) .0113(8) C11 .0552(10) .0318(8) .0458(9) .0081(7) .0260(8) .0133(7) C12 .0591(12) .0445(10) .0528(11) .0084(8) .0117(9) .0114(8) 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 O2 . 1.4312(14) yes S1 O1 . 1.4360(14) yes S1 C12 . 1.750(2) yes S1 C5 . 1.7768(16) yes N1 C7 . 1.354(2) yes N1 C1 . 1.412(2) yes N1 H1 . .844(9) no N11 C11 . 1.136(2) yes O7 C7 . 1.2472(19) yes O9 C9 . 1.316(2) yes O9 H9 . .833(10) no C1 C2 . 1.389(2) no C1 C6 . 1.399(2) no C2 C3 . 1.386(2) no C2 H2B . .9300 no C3 C4 . 1.381(3) no C3 H3A . .9300 no C4 C5 . 1.384(2) no C4 H4A . .9300 no C5 C6 . 1.377(2) no C6 H6A . .9300 no C7 C8 . 1.463(2) yes C8 C9 . 1.374(2) yes C8 C11 . 1.425(2) yes C9 C10 . 1.483(2) yes C10 H10A . .9600 no C10 H10B . .9600 no C10 H10C . .9600 no C10 H10D . .9600 no C10 H10E . .9600 no C10 H10F . .9600 no C12 H12A . .9600 no C12 H12B . .9600 no C12 H12C . .9600 no