Synthesis of spiro-tetrahydrothiopyran-oxindoles by Michael-aldol cascade reactions: discovery of potential P53-MDM2 inhibitors with good antitumor activity.
Wang, Shengzheng; Chen, Shuqiang; Guo, Zhongjie; He, Shipeng; Zhang, Fan; Liu, Xueying; Chen, Weiping; Zhang, Shengyong; Sheng, Chunquan; Organic & biomolecular chemistry 16 (2018) 625–634; doi:10.1039/c7ob02726e

data_7156035
_publ_section_title
;
 Synthesis of spiro-tetrahydrothiopyran-oxindoles by Michael-aldol cascade
 reactions: discovery of potential P53-MDM2 inhibitors with good antitumor
 activity.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              625
_journal_page_last               634
_journal_paper_doi               10.1039/c7ob02726e
_journal_volume                  16
_journal_year                    2018
_chemical_formula_sum            'C27 H25 Br N O3.5 S'
_chemical_formula_weight         531.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-22 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                108.147(3)
_cell_angle_beta                 98.120(4)
_cell_angle_gamma                116.118(2)
_cell_formula_units_Z            4
_cell_length_a                   12.813(2)
_cell_length_b                   14.490(2)
_cell_length_c                   16.225(4)
_cell_measurement_reflns_used    3244
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.60
_cell_volume                     2429.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15959
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.8838
_exptl_absorpt_correction_T_min  0.7365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9479
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+4.0025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                5961
_reflns_number_total             9479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ob02726e2.cif
_cod_data_source_block           mo30415b
_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 

 Adding full bibliography for 7156035.cif.
;
_cod_original_cell_volume        2429.5(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C27 H25 Br N O3.50 S'
_cod_database_code               7156035