Synthesis and evaluation of the antitumor activity of highly functionalised pyridin-2-ones and pyrimidin-4-ones
Du, Xuan-Xuan; Huang, Rong; Yang, Chang-Long; Lin, Jun; Yan, Sheng-Jiao; RSC Adv. 7 (2017) 40067–; doi:10.1039/C7RA06466G

data_7228928
_publ_section_title
;
 Synthesis and evaluation of the antitumor activity of highly
 functionalised pyridin-2-ones and pyrimidin-4-ones
;
_journal_issue                   64
_journal_name_full               'RSC Adv.'
_journal_page_first              40067
_journal_paper_doi               10.1039/C7RA06466G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C25 H28 N4 O6 S2'
_chemical_formula_weight         544.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-12 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                97.1560(10)
_cell_angle_beta                 107.7330(10)
_cell_angle_gamma                112.9910(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2637(11)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.18
_cell_volume                     1357.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_coefficient_mu    0.242
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.3148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                3191
_reflns_number_total             4829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra06466g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228928