N-Benzoyl- and N-Sulfonyl-1,5-benzodiazepines: Comparison of Their Atropisomeric and Conformational Properties.
Yoneda, Tetsuya; Tabata, Hidetsugu; Nakagomi, Jun; Tasaka, Tomohiko; Oshitari, Tetsuta; Takahashi, Hideyo; Natsugari, Hideaki; The Journal of organic chemistry 79 (2014) 5717–5727; doi:10.1021/jo5008509

data_4029529
_publ_section_title
;
 N-Benzoyl- and N-Sulfonyl-1,5-benzodiazepines: Comparison of Their
 Atropisomeric and Conformational Properties.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5717
_journal_page_last               5727
_journal_paper_doi               10.1021/jo5008509
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C11 H16 N2 O2 S'
_chemical_formula_sum            'C11 H16 N2 O2 S'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                110.4077(18)
_cell_formula_units_Z            2
_cell_length_a                   7.9146(3)
_cell_length_b                   8.8541(3)
_cell_length_c                   9.1732(3)
_cell_measurement_reflns_used    3665
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      5.09
_cell_volume                     570.71(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
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_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.100
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1652
_reflns_number_total             2046
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_cod_data_source_file            jo5008509_si_010.cif
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_cod_depositor_comments
'Adding full bibliography for 4029521--4029530.cif.'
_cod_original_cell_volume        570.72(3)
_cod_database_code               4029529