#------------------------------------------------------------------------------ #$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $ #$Revision: 301880 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101577.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_8101577 loop_ _publ_author_name 'Ayd\?in, Abdullah' 'Soylu, H\"useyin' 'Akkurt, Mehmet' 'Ar\?ic\?i, Cengiz' 'Erdemir, Mustafa' _publ_section_title ; Redetermination of the crystal structure of 2-(o-hydroxyphenyl)-\D ^2^-1,3-benzo[4,5]thiazoline, C~13~H~9~NOS ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 529 _journal_page_last 530 _journal_volume 214 _journal_year 1999 _chemical_formula_moiety 'C13 H9 N O S' _chemical_formula_sum 'C13 H9 N O S' _chemical_formula_weight 227.27 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 111.620(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.3942(11) _cell_length_b 5.8532(12) _cell_length_c 15.6315(11) _cell_measurement_temperature 295 _cell_volume 1054.2(2) _exptl_crystal_density_diffrn 1.432 _refine_ls_R_factor_obs 0.047 _refine_ls_wR_factor_obs 0.121 _cod_depositor_comments ; The following automatic conversions were performed: data name '_geom_bond_atom_site_label_D' replaced with '_geom_hbond_atom_site_label_D' as specified in the replacement file '/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'. data name '_geom_bond_atom_site_label_H' replaced with '_geom_hbond_atom_site_label_H' as specified in the replacement file '/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'. data name '_geom_bond_atom_site_label_A' replaced with '_geom_hbond_atom_site_label_A' as specified in the replacement file '/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'. data name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH' as specified in the replacement file '/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'. data name '_geom_contact_distance_HA' replaced with '_geom_hbond_distance_HA' as specified in the replacement file '/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'. data name '_geom_contact_distance_DA' replaced with '_geom_hbond_distance_DA' as specified in the replacement file '/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'. data name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as specified in the replacement file '/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'. data name '_geom_contact_site_symmetry_A' replaced with '_geom_hbond_site_symmetry_A' as specified in the replacement file '/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'. Automatic conversion script Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas ; _cod_original_sg_symbol_Hall 'P 2ybc' _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 8101577 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-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 _atom_site_aniso_type_symbol S1 0.0682(5) 0.0488(5) 0.0690(5) 0.0057(3) 0.0305(4) -0.0024(3) S O1 0.088(3) 0.065(3) 0.085(3) 0.006(3) 0.027(3) -0.022(3) O C1 0.0626(17) 0.0587(18) 0.0584(16) -0.0016(14) 0.0296(14) 0.0021(14) C C2 0.073(2) 0.0574(19) 0.080(2) -0.0048(17) 0.0377(18) -0.0073(17) C C3 0.0599(18) 0.071(2) 0.075(2) -0.0065(17) 0.0278(16) 0.0002(16) C C4 0.066(2) 0.066(2) 0.072(2) 0.0055(17) 0.0306(17) 0.0121(16) C C5 0.070(2) 0.0575(18) 0.0672(19) -0.0005(15) 0.0326(16) 0.0046(15) C C6 0.0637(17) 0.0503(16) 0.0621(17) -0.0045(13) 0.0327(14) 0.0007(13) C C7 0.0688(18) 0.0448(15) 0.0630(16) -0.0032(13) 0.0350(15) -0.0030(13) C C8 0.0621(17) 0.0580(18) 0.0590(16) -0.0064(14) 0.0281(14) -0.0044(14) C C9 0.070(2) 0.061(2) 0.074(2) 0.0046(17) 0.0311(17) -0.0003(17) C C10 0.075(2) 0.086(3) 0.077(2) 0.014(2) 0.024(2) 0.004(2) C C11 0.069(2) 0.099(3) 0.086(3) 0.011(2) 0.021(2) -0.007(2) C C12 0.075(2) 0.084(3) 0.083(3) 0.004(2) 0.024(2) -0.019(2) C C13 0.070(2) 0.060(2) 0.064(3) -0.002(3) 0.026(3) -0.005(3) C 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_calc_flag _atom_site_calc_attached_atom _atom_site_symmetry_multiplicity _atom_site_type_symbol S1 0.97785(8) 0.22188(15) 0.31584(6) 0.0605(3) Uani 1.0 . . 1.0 S O1 0.7325(3) -0.3709(5) 0.3136(2) 0.0810(5) Uani 1.0 . . 1.0 O N1 0.9342(2) -0.1698(5) 0.37262(18) 0.0555 Uiso 1.0 . . 1.0 N C1 1.0901(3) 0.0830(6) 0.4021(2) 0.0578(7) Uani 1.0 . . 1.0 C C2 1.2044(4) 0.1554(7) 0.4471(3) 0.0672(9) Uani 1.0 . . 1.0 C C3 1.2766(3) 0.0158(8) 0.5155(3) 0.0679(9) Uani 1.0 . . 1.0 C C4 1.2373(3) -0.1868(7) 0.5375(3) 0.0664(9) Uani 1.0 . . 1.0 C C5 1.1241(4) -0.2612(7) 0.4917(3) 0.0628(8) Uani 1.0 . . 1.0 C C6 1.0508(3) -0.1241(6) 0.4242(2) 0.0560(7) Uani 1.0 . . 1.0 C C7 0.8876(3) -0.0070(6) 0.3151(2) 0.0559(7) Uani 1.0 . . 1.0 C C8 0.7661(3) -0.0118(6) 0.2510(2) 0.0581(7) Uani 1.0 . . 1.0 C C9 0.7200(4) 0.1593(7) 0.1866(3) 0.0673(9) Uani 1.0 . . 1.0 C C10 0.6073(4) 0.1563(9) 0.1276(3) 0.0806(11) Uani 1.0 . . 1.0 C C11 0.5363(4) -0.0230(10) 0.1314(4) 0.0867(12) Uani 1.0 . . 1.0 C C12 0.5777(4) -0.1951(9) 0.1947(3) 0.0818(12) Uani 1.0 . . 1.0 C C13 0.6930(4) -0.1975(7) 0.2542(3) 0.0640(8) Uani 1.0 . . 1.0 C H1 0.6779 -0.4326 0.3222 0.122 Uiso 1.0 . . 1.0 H H2 1.231 0.292 0.432 0.081 Uiso 1.0 . . 1.0 H H3 1.353 0.060 0.547 0.081 Uiso 1.0 . . 1.0 H H4 1.288 -0.277 0.584 0.080 Uiso 1.0 . . 1.0 H H5 1.099 -0.400 0.506 0.075 Uiso 1.0 . . 1.0 H H9 0.767 0.280 0.184 0.081 Uiso 1.0 . . 1.0 H H10 0.578 0.273 0.085 0.097 Uiso 1.0 . . 1.0 H H11 0.459 -0.027 0.091 0.104 Uiso 1.0 . . 1.0 H H12 0.528 -0.311 0.198 0.098 Uiso 1.0 . . 1.0 H loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C7 1.742(3) . . yes S1 C1 1.742(4) . . yes C1 C2 1.395(5) . . no C1 C6 1.396(5) . . yes C2 C3 1.381(6) . . no C2 H2 0.87 . . no C3 C4 1.373(6) . . no C3 H3 0.83 . . no C4 C5 1.390(6) . . no C4 H4 0.84 . . no C5 C6 1.369(5) . . no C5 H5 1.03 . . no C6 N1 1.397(4) . . yes N1 C7 1.292(4) . . yes C7 C8 1.471(5) . . yes C8 C9 1.385(5) . . no C8 C13 1.428(5) . . no C9 C10 1.360(6) . . no C9 H9 0.92 . . no C10 C11 1.386(7) . . no C10 H10 0.94 . . no C11 C12 1.372(7) . . no C11 H11 0.87 . . no C12 C13 1.388(6) . . no C12 H12 0.81 . . no C13 O1 1.341(5) . . yes O1 H1 0.82 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C9 H9 S1 0.926 2.688 3.110(5) 108.6(3) 1_555 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 10181821 2 PubChem 18874