Metal complexes of pro-vitamin K3 analog phthiocol (2-hydroxy-3-methylnaphthalene-1,4-dione): Synthesis, Characterization and anticancer activity
Harihar, Shital; Mone, Nishigandha Sanjay; Satpute, Surekha Khandu; Chadar, Dattatray; Chakravarty, Debamitra; Weyhermueller, Thomas; Butcher, R. J.; Salunke-Gawali, Sunita; Dalton Transactions  (2022) –; doi:10.1039/D2DT02748H

data_7711474
_publ_section_title
;
 Metal complexes of pro-vitamin K3 analog phthiocol
 (2-hydroxy-3-methylnaphthalene-1,4-dione): Synthesis, Characterization
 and anticancer activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02748H
_journal_year                    2022
_chemical_formula_moiety         'C22 H20 Na2 O9, 2(H2 O)'
_chemical_formula_sum            'C22 H24 Na2 O11'
_chemical_formula_weight         510.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-23 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.468(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.988(3)
_cell_length_b                   18.798(3)
_cell_length_c                   6.7722(9)
_cell_measurement_reflns_used    3614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.194
_cell_measurement_theta_min      2.237
_cell_volume                     2244.2(6)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1747
_diffrn_reflns_av_unetI/netI     0.1905
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11471
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         3.168
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.2279
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+4.9190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1233
_reflns_number_total             2779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02748h2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7711474
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              45909