The link between relative stability constant of DNA- and BSA-chromenopyrimidine complexes and cytotoxicity towards human breast cancer cells (MCF-7)
Zamisa, Sizwe J.; Adeleke, Adesola A.; Devnarain, Nikita; Rhman, Mahasin Abdel; Owira, Peter M. O.; Omondi, Bernard; RSC Advances 13 (2023) 21820–21837; doi:10.1039/D3RA01741A

data_7247068
_publ_section_title
;
 The link between relative stability constant of DNA- and
 BSA-chromenopyrimidine complexes and cytotoxicity towards human breast
 cancer cells (MCF-7)
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              21820
_journal_page_last               21837
_journal_paper_doi               10.1039/D3RA01741A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C25 H20 Cl F2 N3 O2'
_chemical_formula_sum            'C25 H20 Cl F2 N3 O2'
_chemical_formula_weight         467.906
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-06-22
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.04.26 svn.r751481ca for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2023-07-10 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                75.338(1)
_cell_angle_beta                 82.465(1)
_cell_angle_gamma                85.928(1)
_cell_formula_units_Z            2
_cell_length_a                   7.2220(1)
_cell_length_b                   10.4778(2)
_cell_length_c                   14.4403(3)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      2.77
_cell_volume                     1047.18(3)
_computing_cell_refinement       'SAINT-plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9759
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.9971
_diffrn_reflns_Laue_measured_fraction_max 0.9759
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21374
_diffrn_reflns_point_group_measured_fraction_full 0.9971
_diffrn_reflns_point_group_measured_fraction_max 0.9759
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             484.629
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.244
_refine_diff_density_max         0.3907
_refine_diff_density_min         -0.2972
_refine_diff_density_rms         0.0503
_refine_ls_d_res_high            0.7411
_refine_ls_d_res_low             13.8737
_refine_ls_extinction_coef       0.0046(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0632
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    43
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5268
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.0532
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.3678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4808
_reflns_number_total             5268
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ra01741a2.cif
_cod_data_source_block           3e
_cod_database_code               7247068
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C21 \\sim C20a-C21a
 with sigma of 0.02
 C20-C25 \\sim C20a-C25a
 with sigma of 0.02
 C20-N3 \\sim C20a-N3
 with sigma of 0.02
 C21-C22 \\sim C21a-C22a
 with sigma of 0.02
 C22-C23 \\sim C22a-C23a
 with sigma of 0.02
 C22-Cl1 \\sim C22a-Cl1a
 with sigma of 0.02
 C23-C24 \\sim C23a-C24a
 with sigma of 0.02
 C23-F2 \\sim C23a-F2a
 with sigma of 0.02
 C25-C24 \\sim C25a-C24a
 with sigma of 0.02
 C20-C22 \\sim C20a-C22a
 with sigma of 0.04
 C20-C24 \\sim C20a-C24a
 with sigma of 0.04
 C21-C23 \\sim C21a-C23a
 with sigma of 0.04
 C21-C25 \\sim C21a-C25a
 with sigma of 0.04
 C21-N3 \\sim C21a-N3
 with sigma of 0.04
 C21-Cl1 \\sim C21a-Cl1a
 with sigma of 0.04
 C22-C24 \\sim C22a-C24a
 with sigma of 0.04
 C22-F2 \\sim C22a-F2a
 with sigma of 0.04
 C23-C25 \\sim C23a-C25a
 with sigma of 0.04
 C23-Cl1 \\sim C23a-Cl1a
 with sigma of 0.04
 C25-N3 \\sim C25a-N3
 with sigma of 0.04
 C24-F2 \\sim C24a-F2a
 with sigma of 0.04
 C21a-N3 \\sim N3-C25a
 with sigma of 0.001
 C21a-Cl1a \\sim Cl1a-C23a
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C20a \\sim C25a \\sim F2a \\sim C21a \\sim C24a \\sim C22a \\sim Cl1a \\sim
C23a: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
4. Others
 Sof(H3b)=Sof(C20a)=Sof(C21a)=Sof(H21a)=Sof(C22a)=Sof(C23a)=Sof(C24a)=
 Sof(H24a)=Sof(C25a)=Sof(H25a)=Sof(F2a)=Sof(Cl1a)=1-FVAR(1)
 Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=Sof(C25)=Sof(H25)=Sof(C24)=
 Sof(H24)=Sof(H3a)=Sof(F2)=Sof(Cl1)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C2(H2a,H2b)
5.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C25(H25),
 C24(H24), N3(H3a), N3(H3b), C21a(H21a), C24a(H24a), C25a(H25a)
5.d Fitted hexagon refined as free rotating group:
 C20a(C21a,C22a,C23a,C24a,C25a)
5.e Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C18(H18a,H18b,H18c)
;
_olex2_submission_special_instructions 'No special instructions were received'