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_4111204
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2005-10-26
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.403(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
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_cell_length_b                   13.1530(8)
_cell_length_c                   8.0242(5)
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_computing_cell_refinement       'Accelrys, Materials Studio (ver 3.2)'
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_computing_structure_solution    'Accelrys, Materials Studio (ver 3.2)'
_diffrn_ambient_temperature      295
_diffrn_detector                 'Ge solid-state'
_diffrn_detector_type            'position sensitive'
_diffrn_measurement_device_type  'Inel G3000'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
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_pd_char_particle_morphology     lathe
_pd_instr_location               ' ?'
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_pd_meas_2theta_range_min        1.980
_pd_meas_number_of_points        2947
_pd_meas_scan_method             step
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_pd_proc_2theta_range_inc        0.023
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_pd_proc_ls_pref_orient_corr
; I~corr~ = I~obs~/[1 + (\t^2^-1)sin^2^\f]^1/2^, 
   axis (001), \t = 0.702(5), 
   (Pecharskii et al., 1987)
;
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_refine_ls_R_I_factor            .053
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
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