#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011923.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_2011923 loop_ _publ_author_name 'Nicol\'o, Francesco' 'Bruno, Giuseppe' 'Scopelliti, Rosario' 'Grasso, Silvana' 'Rao, Angela' 'Zappal\'a, Maria' _publ_section_title ; 7-Chloro-1-(2,6-difluorophenyl)-1H,3H-thiazolo[3,4-a]benzimidazole and 1-(2,6-difluorophenyl)-6-methyl-1H,3H-thiazolo[3,4-a]benzimidazole ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 572 _journal_page_last 574 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C16 H12 F2 N2 S' _chemical_formula_sum 'C16 H12 F2 N2 S' _chemical_formula_weight 302.34 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.86(2) _cell_angle_beta 106.960(10) _cell_angle_gamma 105.46(2) _cell_formula_units_Z 2 _cell_length_a 7.6160(10) _cell_length_b 10.202(3) _cell_length_c 10.868(2) _cell_measurement_temperature 293(2) _cell_volume 701.0(3) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.432 _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 2011923 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_[sic] _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S .31356(8) .52479(6) .84683(5) .05986(18) Uani d . (I) . . S C1 .5261(2) .58103(18) .79877(16) .0411(4) Uani d . (I) . . C H1 .5488 .4912 .7526 .060 Uiso calc R (I) . . H N2 .4518(2) .63423(14) .69366(13) .0398(3) Uani d . (I) . . N C8 .2744(3) .64877(19) .66695(17) .0457(4) Uani d . (I) . . C C9 .1658(3) .6001(2) .7481(2) .0602(5) Uani d . (I) . . C H9A .0327 .5232 .6835 .060 Uiso calc R (I) . . H H9B .1539 .6851 .8129 .060 Uiso calc R (I) . . H C2 .5359(2) .68733(16) .61320(15) .0385(4) Uani d . (I) . . C C7 .3954(3) .73205(18) .54034(17) .0443(4) Uani d . (I) . . C N1 .2310(2) .70559(17) .57567(15) .0540(4) Uani d . (I) . . N C3 .7104(3) .69867(18) .59514(16) .0440(4) Uani d . (I) . . C H3 .8006 .6664 .6421 .060 Uiso calc R (I) . . H C4 .7451(3) .76006(19) .50412(17) .0517(5) Uani d . (I) . . C H4 .8619 .7695 .4903 .060 Uiso calc R (I) . . H C5 .6111(3) .8086(2) .43187(18) .0534(5) Uani d . (I) . . C C16 .6587(4) .8741(3) .3332(2) .0782(7) Uani d . (I) . . C H16A .5762 .9279 .3138 .060 Uiso calc PR 0.60 . . H H16B .6331 .7939 .2452 .060 Uiso calc PR 0.60 . . H H16C .7971 .9421 .3779 .060 Uiso calc PR 0.60 . . H H16D .7614 .8481 .3108 .060 Uiso calc PR 0.40 . . H H16E .7045 .9821 .3794 .060 Uiso calc PR 0.40 . . H H16F .5405 .8339 .2468 .060 Uiso calc PR 0.40 . . H C6 .4349(3) .7931(2) .44925(18) .0552(5) Uani d . (I) . . C H6 .3437 .8233 .4003 .060 Uiso calc R (I) . . H C10 .7174(2) .69752(17) .92362(15) .0374(4) Uani d . (I) . . C C11 .7434(3) .8425(2) 1.00688(18) .0497(5) Uani d . (I) . . C F1 .58454(18) .88086(13) .97266(12) .0787(4) Uani d . (I) . . F C12 .9178(3) .9474(2) 1.12085(18) .0599(5) Uani d . (I) . . C H12 .9274 1.0431 1.1740 .060 Uiso calc R (I) . . H C13 1.0780(3) .9086(2) 1.15499(19) .0603(5) Uani d . (I) . . C H13 1.1977 .9786 1.2322 .060 Uiso calc R (I) . . H C14 1.0641(3) .7668(2) 1.07622(18) .0545(5) Uani d . (I) . . C H14 1.1730 .7402 1.0985 .060 Uiso calc R (I) . . H C15 .8848(3) .66622(18) .96401(16) .0418(4) Uani d . (I) . . C F2 .86969(16) .52610(11) .88627(11) .0591(3) Uani d . (I) . . F 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 .0525(3) .0715(3) .0656(3) .0201(3) .0280(3) .0419(3) C1 .0422(10) .0406(9) .0398(8) .0159(8) .0148(8) .0189(7) N2 .0374(8) .0436(8) .0367(7) .0160(7) .0120(6) .0187(6) C8 .0358(10) .0513(10) .0446(9) .0164(8) .0125(8) .0193(8) C9 .0414(11) .0764(13) .0647(12) .0213(10) .0225(10) .0343(11) C2 .0394(10) .0334(9) .0322(8) .0108(8) .0092(7) .0101(7) C7 .0424(10) .0433(9) .0395(9) .0150(8) .0106(8) .0165(8) N1 .0448(9) .0654(10) .0555(9) .0259(8) .0153(8) .0324(8) C3 .0419(10) .0428(9) .0374(9) .0136(8) .0126(8) .0121(8) C4 .0503(11) .0479(10) .0418(9) .0095(9) .0198(9) .0098(8) C5 .0654(13) .0440(10) .0409(9) .0128(10) .0203(9) .0159(8) C16 .1003(18) .0746(14) .0703(13) .0293(13) .0434(13) .0411(12) C6 .0629(13) .0517(11) .0461(10) .0226(10) .0128(10) .0248(9) C10 .0417(10) .0385(9) .0320(8) .0148(8) .0145(7) .0170(7) C11 .0574(12) .0478(10) .0444(9) .0267(10) .0174(9) .0193(9) F1 .0765(8) .0642(7) .0786(8) .0443(7) .0159(7) .0129(6) C12 .0727(15) .0419(11) .0451(10) .0169(11) .0136(11) .0099(9) C13 .0558(13) .0545(12) .0419(10) .0066(10) .0034(9) .0153(9) C14 .0430(11) .0615(12) .0508(10) .0178(10) .0092(9) .0262(10) C15 .0491(11) .0397(10) .0382(9) .0177(8) .0177(8) .0190(8) F2 .0581(7) .0506(6) .0622(6) .0293(5) .0167(5) .0184(5) 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 C9 . 1.8162(19) yes S C1 . 1.8475(18) yes C1 N2 . 1.452(2) yes C1 C10 . 1.502(2) ? N2 C8 . 1.355(2) yes N2 C2 . 1.384(2) yes C8 N1 . 1.309(2) yes C8 C9 . 1.482(2) yes C2 C3 . 1.380(2) ? C2 C7 . 1.407(2) ? C7 C6 . 1.389(3) ? C7 N1 . 1.399(2) yes C3 C4 . 1.380(2) ? C4 C5 . 1.399(3) ? C5 C6 . 1.384(3) ? C5 C16 . 1.513(3) ? C10 C15 . 1.379(2) ? C10 C11 . 1.386(2) ? C11 F1 . 1.356(2) ? C11 C12 . 1.367(3) ? C12 C13 . 1.368(3) ? C13 C14 . 1.379(3) ? C14 C15 . 1.370(2) ? C15 F2 . 1.3585(19) ?