Elucidation of the Active Conformation of Antiproliferative Sulfonamides, 5<i>N</i>-Arylsulfonyl-1,5-benzodiazepin-2-ones.
Tabata, Hidetsugu; Funaki, Kaoru; Tasaka, Tomohiko; Oshitari, Tetsuta; Takahashi, Hideyo; Natsugari, Hideaki; The Journal of organic chemistry  (2019) –; doi:10.1021/acs.joc.9b02833

data_4037647
_publ_section_title
;
 Elucidation of the Active Conformation of Antiproliferative Sulfonamides,
 5<i>N</i>-Arylsulfonyl-1,5-benzodiazepin-2-ones.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02833
_journal_year                    2019
_chemical_formula_moiety         'C23 H23 N3 O4 S'
_chemical_formula_sum            'C23 H23 N3 O4 S'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                105.5473(15)
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_cell_length_b                   7.8759(2)
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_cell_measurement_theta_min      4.11
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_computing_cell_refinement       'RAPID AUTO'
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
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_diffrn_reflns_av_R_equivalents  0.0980
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_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         4.111
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_min  0.687
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_diff_density_min         -0.57
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_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1894
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.2065
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_cod_original_cell_volume        1046.13(5)
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