#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008451.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2008451 loop_ _publ_author_name 'Au-Alvarez, Oscar' 'Peterson, Ronald C.' 'Crespo, Alexis Acosta' 'Esteva, Yolanda Rodr\'iguez' 'Alvarez, Heidy Marquez' 'Stiven, Ana M. Plut\'in' 'Hern\'andez, Ram\'on Pom\'es' _publ_section_title ; 2-Amino-4-phenylthiazole ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 821 _journal_page_last 823 _journal_paper_doi 10.1107/S0108270199001961 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C9 H8 N2 S' _chemical_formula_sum 'C9 H8 N2 S' _chemical_formula_weight 176.23 _chemical_melting_point .423E-305 _chemical_name_systematic 2-amino-4-phenylthiazole _space_group_IT_number 78 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P 4cw' _symmetry_space_group_name_H-M 'P 43' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.105(3) _cell_length_b 12.105(3) _cell_length_c 5.776(3) _cell_measurement_reflns_used 23 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 11.55 _cell_measurement_theta_min 3.04 _cell_volume 846.4(5) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'PROFIT (Strel'tsov & Zavodnik, 1989)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.071 _diffrn_reflns_av_sigmaI/netI 0.0551 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_number 2631 _diffrn_reflns_theta_full 24.95 _diffrn_reflns_theta_max 24.95 _diffrn_reflns_theta_min 1.68 _diffrn_standards_decay_% 4 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.321 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.383 _exptl_crystal_density_method 'not measured' _exptl_crystal_description lath-shaped _exptl_crystal_F_000 368 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.199 _refine_diff_density_min -0.362 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack 0.01(15) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 111 _refine_ls_number_reflns 957 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.076 _refine_ls_R_factor_all 0.066 _refine_ls_R_factor_gt 0.042 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0608P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.105 _reflns_number_gt 748 _reflns_number_total '818 + 139 Friedel' _reflns_threshold_expression I>2\s(I) _cod_data_source_file da1045.cif _cod_data_source_block t1new _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0608P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0608P)^2^] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_Hall 'P 43' _cod_database_code 2008451 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z-1/4' '-x, -y, z+1/2' 'y, -x, z+1/4' 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 -.11700(10) .76756(11) 1.0424(2) .0606(4) Uani d . 1 . . S N3 .0122(3) .7285(3) .6967(6) .0437(9) Uani d . 1 . . N N -.1214(3) .8654(3) .6254(6) .0681(12) Uani d . 1 . . N HA -.0999 .8755 .4851 .098(14) Uiso calc R 1 . . H HB -.1756 .9032 .6798 .098(14) Uiso calc R 1 . . H C2 -.0702(3) .7902(3) .7598(7) .0439(11) Uani d . 1 . . C C4 .0438(3) .6584(3) .8773(7) .0392(10) Uani d . 1 . . C C5 -.0169(3) .6692(4) 1.0730(7) .0522(11) Uani d . 1 . . C H5 -.0055 .6283 1.2072 .060(6) Uiso calc R 1 . . H C6 .1350(3) .5797(3) .8435(7) .0416(10) Uani d D 1 . . C C7 .1602(4) .5012(3) 1.0109(8) .0515(11) Uani d . 1 . . C H7 .1187 .4985 1.1464 .060(6) Uiso calc R 1 . . H C8 .2448(4) .4280(4) .9797(9) .0596(13) Uani d . 1 . . C H8 .2598 .3756 1.0933 .060(6) Uiso calc R 1 . . H C9 .3086(4) .4309(4) .7809(10) .0623(13) Uani d . 1 . . C H9 .3671 .3821 .7612 .060(6) Uiso calc R 1 . . H C10 .2836(4) .5073(4) .6133(9) .0596(13) Uani d . 1 . . C H10 .3251 .5093 .4778 .060(6) Uiso calc R 1 . . H C11 .1985(3) .5808(3) .6425(8) .0476(11) Uani d D 1 . . C H11 .1829 .6319 .5267 .060(6) 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 .0613(8) .0876(9) .0330(6) .0079(7) .0142(6) .0024(6) N3 .051(2) .052(2) .028(2) .0024(18) .0087(17) .0022(17) N .086(3) .084(3) .035(2) .036(3) .006(2) .006(2) C2 .049(2) .059(3) .024(2) -.005(2) .005(2) -.004(2) C4 .042(2) .045(2) .031(2) -.011(2) .0011(19) -.004(2) C5 .056(3) .071(3) .029(3) -.001(2) .008(2) .012(2) C6 .046(2) .042(2) .037(3) -.0095(19) -.003(2) -.0033(19) C7 .063(3) .051(2) .041(3) -.009(2) -.001(3) .004(2) C8 .075(3) .047(2) .057(3) -.003(3) -.012(3) .009(2) C9 .067(3) .059(3) .061(3) .011(3) -.012(3) -.010(3) C10 .066(3) .062(3) .051(3) .008(3) .010(3) -.009(3) C11 .052(3) .049(3) .042(3) .001(2) .003(2) -.005(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C5 S1 C2 88.7(2) yes C2 N3 C4 110.5(3) ? N3 C2 N 125.5(4) ? N3 C2 S1 114.8(3) ? N C2 S1 119.7(3) ? C5 C4 N3 114.6(4) ? C5 C4 C6 125.5(4) ? N3 C4 C6 119.9(4) ? C4 C5 S1 111.4(3) ? C7 C6 C11 117.8(4) ? C7 C6 C4 121.0(4) ? C11 C6 C4 121.2(4) ? C8 C7 C6 121.1(4) ? C7 C8 C9 120.7(4) ? C10 C9 C8 118.7(4) ? C11 C10 C9 121.0(4) ? C10 C11 C6 120.7(4) ? 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 C5 . 1.708(5) yes S1 C2 . 1.749(4) yes N3 C2 . 1.299(5) yes N3 C4 . 1.397(5) yes N C2 . 1.347(5) ? C4 C5 . 1.354(5) yes C4 C6 . 1.473(5) yes C6 C7 . 1.389(5) ? C6 C11 . 1.392(5) ? C7 C8 . 1.367(6) ? C8 C9 . 1.384(7) ? C9 C10 . 1.372(6) ? C10 C11 . 1.372(5) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N HB N3 4_465 0.86 2.18 2.990(5) 156.0 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 36822 2 PubChem 40302