A New General Route to Thiophenophanes: Synthesis and Properties of [n](2,5)Thiophenophane-1,n-diones
Yuji Miyahara; Journal of Organic Chemistry 71 (2006) 6516–6521; doi:10.1021/jo060889n

data_4021895
_publ_section_title
;
 A New General Route to Thiophenophanes: Synthesis and Properties of
 [n](2,5)Thiophenophane-1,n-diones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6516
_journal_page_last               6521
_journal_paper_doi               10.1021/jo060889n
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C13 H16 O2 S '
_chemical_formula_sum            'C13 H16 O2 S'
_chemical_formula_weight         236.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Apr  6 12:39:11 2006'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 101.330(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0433(3)
_cell_length_b                   11.6066(4)
_cell_length_c                   14.5664(8)
_cell_measurement_reflns_used    13656
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.8
_cell_volume                     1167.57(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11222
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.041(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2662
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.10000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                2423
_reflns_number_total             2662
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo060889nsi20060529_050016.cif
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H16 O2 S '
_cod_database_code               4021895