Design, Synthesis, and Computational Studies of Inhibitors of Bcl-XL
Cheol-Min Park; Tetsuro Oie; Andrew M. Petros; Haichao Zhang; Paul M. Nimmer; Rodger F. Henry; Steven W. Elmore; Journal of the American Chemical Society 128 (2006) 16206–16212; doi:10.1021/ja0650347

data_4111203
_publ_section_title
;
 Design, Synthesis, and Computational Studies of Inhibitors of Bcl-XL
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16206
_journal_page_last               16212
_journal_paper_doi               10.1021/ja0650347
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C14 H14 N4 O5 S'
_chemical_formula_sum            'C14 H14 N4 O5 S'
_chemical_formula_weight         350.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.390(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.677(5)
_cell_length_b                   13.127(4)
_cell_length_c                   8.019(2)
_cell_measurement_reflns_used    957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.630
_cell_measurement_theta_min      2.610
_cell_volume                     1642.9(8)
_computing_cell_refinement       'Bruker saintplus (Bruker 1999)'
_computing_data_collection       'Bruker SMART (Bruker 2001)'
_computing_data_reduction        'Bruker saintplus (Bruker 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'APEX CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2059
_diffrn_reflns_av_sigmaI/netI    0.2172
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19252
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.2482
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.2351
_reflns_number_gt                1487
_reflns_number_total             4054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0650347si20060712_120906_3.cif
_cod_data_source_block           compound_12
_cod_original_cell_volume        1642.8(8)
_cod_database_code               4111203