Heterocyclic Core Modifications in Trypanosomacidal 2-[(Phenylheteroaryl)ethyl]ureas
Toynton, Arthur; Ferrins, Lori; Newson, Harriet; Sykes, Melissa; Varghese, Swapna; Nguyen, Nghi; Russell, Stephanie; Rahmani, Raphaël; Cheang, Jeremy; Flematti, Gavin; Skelton, Brian W.; Zulfiqar, Bilal; Avery, Vicky Mary; Baell, Jonathan Bayldon; Piggott, Matthew; RSC Medicinal Chemistry  (2025) –; doi:10.1039/D4MD00764F

data_7249788
_publ_section_title
;
 Heterocyclic Core Modifications in Trypanosomacidal
 2-[(Phenylheteroaryl)ethyl]ureas
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D4MD00764F
_journal_year                    2025
_chemical_formula_moiety         'C14 H19 N5 O2'
_chemical_formula_sum            'C14 H19 N5 O2'
_chemical_formula_weight         289.34
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1zznvg
_audit_creation_date             2018-06-01T17:49:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-06-01 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.077(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8479(6)
_cell_length_b                   11.5901(4)
_cell_length_c                   9.8993(4)
_cell_measurement_reflns_used    4916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.1913
_cell_measurement_theta_min      2.7831
_cell_volume                     1510.40(11)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0256799
_diffrn_orient_matrix_UB_12      -0.0531372
_diffrn_orient_matrix_UB_13      0.0212264
_diffrn_orient_matrix_UB_21      -0.046017
_diffrn_orient_matrix_UB_22      -0.0302137
_diffrn_orient_matrix_UB_23      -0.0317424
_diffrn_orient_matrix_UB_31      0.0114305
_diffrn_orient_matrix_UB_32      -0.0025211
_diffrn_orient_matrix_UB_33      -0.0650056
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_unetI/netI     0.0977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.263
_diffrn_reflns_theta_min         2.788
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.97156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4989
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.3010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0
_reflns_number_gt                3987
_reflns_number_total             4989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4md00764f2.cif
_cod_data_source_block           at1128
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249788
_shelx_res_checksum              57227
_shelx_hkl_checksum              7112