Nosyl (2-Nitrobenzenesulfonyl) Annulation Strategy toward Winding Vine-Shaped Bithiophenes.
Ashida, Shiomi; Tanaka, Naoki; Ito, Yukiko; Matsuoka, Mitsuru; Hashimoto, Takayoshi; Okano, Kentaro; Miyazaki, Yuji; Kobayashi, Tohru; Yaita, Tsuyoshi; Mori, Atsunori; The Journal of organic chemistry 83 (2018) 14797–14801; doi:10.1021/acs.joc.8b02382

data_4035713
_publ_section_title
;
 Nosyl (2-Nitrobenzenesulfonyl) Annulation Strategy toward Winding
 Vine-Shaped Bithiophenes.
;
_journal_issue                   23
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              14797
_journal_page_last               14801
_journal_paper_doi               10.1021/acs.joc.8b02382
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C24 H18 Br2 N4 O8 S4'
_chemical_formula_sum            'C24 H18 Br2 N4 O8 S4'
_chemical_formula_weight         778.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.624(4)
_cell_angle_beta                 89.650(5)
_cell_angle_gamma                87.080(4)
_cell_formula_units_Z            4
_cell_length_a                   13.885(3)
_cell_length_b                   14.002(3)
_cell_length_c                   14.446(3)
_cell_measurement_reflns_used    6211
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     2800.0(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22220
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.103
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552.00
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.800
_refine_diff_density_min         -2.810
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     793
_refine_ls_number_reflns         12253
_refine_ls_R_factor_gt           0.1166
_refine_ls_shift/su_max          0.000
_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
_refine_ls_wR_factor_ref         0.2660
_reflns_number_gt                6009
_reflns_number_total             12253
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo8b02382_si_002.cif
_cod_data_source_block           sample01
_cod_original_cell_volume        2800.0(11)
_cod_database_code               4035713