Novel Sulfonamides Unveiled as Potent Anti-Lung Cancer Agents via Tumor Pyruvate Kinase M2 Activation
Das, Rudradip; Chatterjee, Deep Rohan; Kapoor, Saumya; Vyas, Het; Shard, Amit; RSC Medicinal Chemistry  (2024) –; doi:10.1039/D4MD00367E

data_7249040
_publ_section_title
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 Novel Sulfonamides Unveiled as Potent Anti-Lung Cancer Agents via Tumor
 Pyruvate Kinase M2 Activation
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_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D4MD00367E
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C20 H15 Fe N3 O'
_chemical_formula_sum            'C20 H15 Fe N3 O'
_chemical_formula_weight         369.207
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_Int_Tables_number      7
_audit_block_doi                 10.5517/ccdc.csd.cc2bpqrj
_audit_creation_date             2021-04-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-04-11 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.031(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2502(9)
_cell_length_b                   5.9304(2)
_cell_length_c                   13.1767(5)
_cell_measurement_reflns_used    7185
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.98
_cell_volume                     1603.74(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297.43
_diffrn_measured_fraction_theta_full 0.9762
_diffrn_measured_fraction_theta_max 0.9798
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.9762
_diffrn_reflns_Laue_measured_fraction_max 0.9798
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12451
_diffrn_reflns_point_group_measured_fraction_full 0.8950
_diffrn_reflns_point_group_measured_fraction_max 0.8974
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.98
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1525 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.8794.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             761.716
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.3637
_refine_diff_density_min         -0.2874
_refine_diff_density_rms         0.0604
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.39(2)
_refine_ls_d_res_high            0.7487
_refine_ls_d_res_low             6.8410
_refine_ls_goodness_of_fit_ref   1.0439
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7182
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0439
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.0036
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+1.7264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.815
_reflns_limit_h_max              28
_reflns_limit_h_min              -27
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                6509
_reflns_number_total             7182
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4md00367e2.cif
_cod_data_source_block           '_m_b'
_cod_original_sg_symbol_Hall     ' P -2yc'
_cod_database_code               7249040
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C14(H14), C13(H13), C16(H16), C18(H18), C17(H17),
 C19(H19), C20(H20), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C22(H22), C25(H25), C26(H26),
 C28(H28), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'