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_7247069
_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         'C35 H30 F Fe N3 O2, C3 H6 O'
_chemical_formula_sum            'C38 H36 F Fe N3 O3'
_chemical_formula_weight         657.571
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2023-06-23
_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                90
_cell_angle_beta                 97.846(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1910(3)
_cell_length_b                   10.9002(3)
_cell_length_c                   25.9816(8)
_cell_measurement_reflns_used    8677
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.62
_cell_volume                     3139.67(16)
_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      150.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9566
_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  0.0246
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9566
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22501
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.9566
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             1378.300
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.5040
_refine_diff_density_min         -0.4195
_refine_diff_density_rms         0.0746
_refine_ls_d_res_high            0.7779
_refine_ls_d_res_low             10.7279
_refine_ls_goodness_of_fit_ref   1.0469
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6680
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.0443
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+1.7535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              -10
_reflns_number_gt                5505
_reflns_number_total             6680
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ra01741a2.cif
_cod_data_source_block           3j
_cod_database_code               7247069
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-H3
 0.88 with sigma of 0.001
 O1S-C2S \\sim O1t-C2t
 with sigma of 0.02
 C1S-C2S \\sim C1t-C2t
 with sigma of 0.02
 C2S-C3S \\sim C2t-C3t
 with sigma of 0.02
 O1S-C1S \\sim O1t-C1t
 with sigma of 0.04
 O1S-C3S \\sim O1t-C3t
 with sigma of 0.04
 C1S-C3S \\sim C1t-C3t
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1t \\sim C2t \\sim C1t \\sim C3t: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
4. Others
 Sof(F1)=Sof(O1t)=Sof(C2t)=Sof(C1t)=Sof(C3t)=Sof(H1ta)=Sof(H1tb)=Sof(H1tc)=
 Sof(H3ta)=Sof(H3tb)=Sof(H3tc)=Sof(H13)=Sof(H1ta)=Sof(H1tb)=Sof(H1tc)=Sof(H3ta)=
 Sof(H3tb)=Sof(H3tc)=1-FVAR(1)
 Sof(F1A)=Sof(H17)=Sof(O1S)=Sof(C2S)=Sof(H1Sb)=Sof(H1Sc)=Sof(H1Sa)=Sof(C1S)=
 Sof(H3Sc)=Sof(C3S)=Sof(H3Sa)=Sof(H3Sb)=Sof(H1Sa)=Sof(H1Sb)=Sof(H1Sc)=Sof(H3Sa)=
 Sof(H3Sb)=Sof(H3Sc)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C30(H30), C27(H27),
 C28(H28), C29(H29), C7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C4(H4a,H4b)
5.c Me refined with riding coordinates:
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c)
5.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C10(H10), C16(H16), C15(H15), C14(H14), C25(H25), C24(H24),
 C23(H23), C17(H17), C13(H13)
5.e Idealised Me refined as rotating group:
 C1t(H1ta,H1tb,H1tc), C3t(H3ta,H3tb,H3tc), C1S(H1Sa,H1Sb,H1Sc), C3S(H3Sa,H3Sb,
 H3Sc)
;
_olex2_submission_special_instructions 'No special instructions were received'