tert-Butyl Hydroperoxide Mediated Cascade Synthesis of 3-Arylsulfonylquinolines.
Zhang, Liangliang; Chen, Su; Gao, Yuzhen; Zhang, Pengbo; Wu, Yile; Tang, Guo; Zhao, Yufen; Organic letters 18 (2016) 1286–1289; doi:10.1021/acs.orglett.6b00198

data_1542743
_publ_section_title
;
 tert-Butyl Hydroperoxide Mediated Cascade Synthesis of
 3-Arylsulfonylquinolines.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1286
_journal_page_last               1289
_journal_paper_doi               10.1021/acs.orglett.6b00198
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C22 H16 Cl N O2 S'
_chemical_formula_weight         393.89
_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                 97.534(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.375(2)
_cell_length_b                   16.767(4)
_cell_length_c                   10.757(2)
_cell_measurement_reflns_used    3645
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.26
_cell_volume                     1855.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13840
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0491P)^2^+0.9595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                3136
_reflns_number_total             3628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b00198_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542743.cif.

2019-03-14
Z value and formula inserted replacing absurd original values
                 miguel
;
_cod_original_cell_volume        1855.0(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C4.89 H3.56 Cl0.22 N0.22 O0.44 S0.22'
_cod_original_formula_units_Z    18
_cod_original_formula_weight     87.53
_cod_database_code               1542743