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_7249790
_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_absolute_configuration unk
_chemical_formula_moiety         'C10 H13 N4, Cl'
_chemical_formula_sum            'C10 H13 Cl N4'
_chemical_formula_weight         224.69
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1zzsmc
_audit_creation_date             2018-06-02T11:40:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-06-02 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   5.40550(10)
_cell_length_c                   39.3933(9)
_cell_measurement_reflns_used    4487
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.3882
_cell_measurement_theta_min      3.0975
_cell_volume                     1142.70(4)
_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, 1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0851609
_diffrn_orient_matrix_UB_12      0.0762813
_diffrn_orient_matrix_UB_13      -0.0089499
_diffrn_orient_matrix_UB_21      -0.099574
_diffrn_orient_matrix_UB_22      -0.0780527
_diffrn_orient_matrix_UB_23      0.0050677
_diffrn_orient_matrix_UB_31      -0.0174058
_diffrn_orient_matrix_UB_32      0.0728744
_diffrn_orient_matrix_UB_33      0.0147929
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            10374
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        28.5
_diffrn_reflns_theta_max         29.442
_diffrn_reflns_theta_min         3.103
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9913
_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    1.306
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.2594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.66
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                2637
_reflns_number_total             2977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4md00764f2.cif
_cod_data_source_block           at130
_cod_database_code               7249790
_shelx_res_checksum              96068
_shelx_hkl_checksum              66906