#------------------------------------------------------------------------------ #$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006170.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_2006170 loop_ _publ_author_name 'Ettorre, Alessandro ' 'Biava, Mariangela' 'Fioravanti, Rossella' 'Porretta, Giulio Cesare' _publ_section_title ; The Antifungal Agent 1-[2-(4-Chlorobenzylamino)benzyl]-1H-imidazole ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 761 _journal_page_last 762 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'C17 H16 Cl N3' _chemical_formula_sum 'C17 H16 Cl N3' _chemical_formula_weight 297.78 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 90.728(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.0650(10) _cell_length_b 5.614(2) _cell_length_c 24.225(2) _cell_measurement_temperature 293(2) _cell_volume 1504.7(6) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.314 _refine_ls_R_factor_obs .0441 _refine_ls_wR_factor_obs .1531 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 2006170 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 Cl .0522(5) .1163(7) .0896(6) -.0182(4) .0037(4) .0406(5) N1 .0484(10) .0640(12) .0385(9) -.0088(9) .0014(8) .0106(9) N2 .0444(9) .0399(9) .0344(9) -.0003(7) .0039(7) .0058(7) N3 .0538(12) .0797(14) .0394(10) -.0071(10) .0074(9) .0070(10) C1 .0361(10) .0469(11) .0325(10) .0070(9) .0087(8) -.0004(8) C2 .0381(11) .0409(11) .0407(11) .0039(8) .0102(8) .0003(9) C3 .0437(12) .0529(13) .0442(11) -.0033(10) .0029(9) -.0047(10) C4 .0489(13) .0625(14) .0369(11) .0028(11) -.0007(9) .0046(10) C5 .0476(12) .0484(12) .0391(11) .0062(10) .0089(9) .0069(9) C6 .0387(11) .0433(11) .0415(11) -.0005(9) .0062(8) .0007(9) C7 .0540(13) .0639(14) .0368(11) .0041(11) .0005(10) -.0048(10) C8 .0441(11) .0437(11) .0391(11) .0007(9) -.0066(9) .0003(9) C9 .066(2) .0473(13) .0579(14) .0007(11) -.0131(11) -.0113(11) C10 .0578(15) .0496(14) .079(2) -.0165(12) -.0208(13) .0097(13) C11 .0412(12) .0585(14) .0586(14) -.0029(10) -.0071(10) .0196(12) C12 .0453(12) .0535(13) .0527(13) .0036(10) .0032(10) .0024(10) C13 .0461(12) .0403(11) .0499(12) -.0060(9) -.0009(9) -.0021(9) C14 .0458(12) .0414(11) .0494(12) .0050(9) .0073(9) .0016(9) C15 .0555(13) .0516(13) .0477(12) -.0058(10) .0009(10) .0152(10) C16 .0615(15) .068(2) .0455(12) .0149(12) .0143(11) .0018(11) C17 .0667(15) .0514(13) .0473(12) .0160(11) .0168(11) .0123(10) 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_occupancy _atom_site_type_symbol Cl .28605(6) .0993(2) .80797(3) .0860(4) Uani 1 Cl N1 -.2563(2) -.2510(4) .90802(7) .0503(5) Uani 1 N H1 -.2654(2) -.3807(4) .92640(7) .060 Uiso 1 H N2 -.5466(2) -.5073(3) .91749(7) .0395(4) Uani 1 N N3 -.6789(2) -.5191(4) .98519(8) .0576(6) Uani 1 N C1 -.3186(2) -.2252(4) .85855(8) .0384(5) Uani 1 C C2 -.4086(2) -.3892(4) .84283(8) .0398(5) Uani 1 C C3 -.4647(2) -.3657(4) .79163(9) .0469(5) Uani 1 C H3 -.5231(2) -.4765(4) .78118(9) .056 Uiso 1 H C4 -.4371(2) -.1848(4) .75574(9) .0495(6) Uani 1 C H4 -.4759(2) -.1732(4) .72158(9) .059 Uiso 1 H C5 -.3507(2) -.0211(4) .77138(9) .0450(5) Uani 1 C H5 -.3317(2) .1037(4) .74780(9) .054 Uiso 1 H C6 -.2919(2) -.0408(4) .82206(8) .0411(5) Uani 1 C H6 -.2335(2) .0710(4) .83191(8) .049 Uiso 1 H C7 -.1767(2) -.0698(5) .93023(9) .0516(6) Uani 1 C H7A -.1599(2) -.1070(5) .96867(9) .062 Uiso 1 H H7B -.2192(2) .0814(5) .92924(9) .062 Uiso 1 H C8 -.0575(2) -.0393(4) .90109(8) .0424(5) Uani 1 C C9 .0120(2) .1625(4) .91161(11) .0572(6) Uani 1 C H9 -.0138(2) .2717(4) .93783(11) .069 Uiso 1 H C10 .1182(2) .2044(5) .88397(12) .0623(7) Uani 1 C H10 .1634(2) .3407(5) .89132(12) .075 Uiso 1 H C11 .1563(2) .0423(4) .84552(10) .0528(6) Uani 1 C C12 .0917(2) -.1624(4) .83515(10) .0505(6) Uani 1 C H12 .1191(2) -.2732(4) .80966(10) .061 Uiso 1 H C13 -.0150(2) -.2008(4) .86333(9) .0455(5) Uani 1 C H13 -.0588(2) -.3393(4) .85650(9) .055 Uiso 1 H C14 -.4499(2) -.5860(4) .88051(9) .0455(5) Uani 1 C H14A -.4789(2) -.7187(4) .85838(9) .055 Uiso 1 H H14B -.3816(2) -.6415(4) .90252(9) .055 Uiso 1 H C15 -.5903(2) -.6300(4) .96056(9) .0516(6) Uani 1 C H15 -.5607(2) -.7777(4) .97168(9) .062 Uiso 1 H C16 -.6937(2) -.3154(5) .95599(10) .0584(7) Uani 1 C H16 -.7511(2) -.1992(5) .96340(10) .070 Uiso 1 H C17 -.6131(2) -.3046(4) .91452(10) .0550(6) Uani 1 C H17 -.6050(2) -.1822(4) .88897(10) .066 Uiso 1 H loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cl C11 1.739(3) yes N1 C1 1.382(3) yes N1 C7 1.445(3) yes N2 C15 1.345(3) yes N2 C17 1.357(3) yes N2 C14 1.473(3) yes N3 C15 1.311(3) yes N3 C16 1.354(3) yes C1 C6 1.395(3) no C1 C2 1.406(3) no C2 C3 1.386(3) no C2 C14 1.507(3) yes C3 C4 1.374(3) no C4 C5 1.375(3) no C5 C6 1.387(3) no C7 C8 1.514(3) yes C8 C13 1.375(3) no C8 C9 1.390(3) no C9 C10 1.381(4) no C10 C11 1.372(4) no C11 C12 1.375(4) no C12 C13 1.388(3) no C16 C17 1.353(3) yes