Synthesis, characterization and cytotoxic activity studies on cancer cell lines of new paraben-decorated monospiro-cyclotriphosphazenes
Şenkuytu, Elif; Akbaş, Nadide; Yıldırım, Tuba; Çiftçi, Gönül Yenilmez; New Journal of Chemistry 46 (2022) 2453–2464; doi:10.1039/D1NJ04585G

data_7061168
_publ_section_title
;
 Synthesis, characterization and cytotoxic activity studies on cancer cell
 lines of new paraben-decorated monospiro-cyclotriphosphazenes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2453
_journal_page_last               2464
_journal_paper_doi               10.1039/D1NJ04585G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C44 H36 N3 O14 P3'
_chemical_formula_sum            'C44 H36 N3 O14 P3'
_chemical_formula_weight         923.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-18 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.321(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6664(5)
_cell_length_b                   22.8800(12)
_cell_length_c                   21.5111(11)
_cell_measurement_reflns_used    8592
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.51
_cell_volume                     4265.3(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31960
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.780
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       Block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.178
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7411
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+5.7101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5841
_reflns_number_total             7411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04585g2.cif
_cod_data_source_block           17gtu174_bp17es_03_a_0m
_cod_depositor_comments          'Adding full bibliography for 7061168.cif.'
_cod_database_code               7061168
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O12-C44 = O14-C36
 1.4 with sigma of 0.02
 O14-C36
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim O14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C35 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C36 \\sim O14: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
4. Rigid body (RIGU) restrains
 O14, C36, O12, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C18(H18), C23(H23), C5(H5), C25(H25), C26(H26), C8(H8),
 C38(H38), C22(H22), C17(H17), C4(H4), C3(H3), C9(H9), C15(H15), C42(H42),
 C14(H14), C39(H39), C10(H10), C41(H41), C30(H30), C34(H34), C31(H31), C33(H33)
5.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C20(H20A,H20B,H20C), C44(H44A,H44B,H44C), C36(H36A,H36B,
 H36C)
;
_shelx_res_checksum              16233
_olex2_submission_special_instructions 'No special instructions were received'