Synthesis, Structures, and Optical Properties of Heteroarene-Fused Dispiro Compounds
Toshiyuki Kowada; Toshihisa Kuwabara; Kouichi Ohe; Journal of Organic Chemistry 75 (2010) 906–913; doi:10.1021/jo902482n

data_4025209
_publ_section_title
;
 Synthesis, Structures, and Optical Properties of Heteroarene-Fused
 Dispiro Compounds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              906
_journal_page_last               913
_journal_paper_doi               10.1021/jo902482n
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C42 H24 S '
_chemical_formula_sum            'C42 H24 S'
_chemical_formula_weight         560.71
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.349(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   23.110(15)
_cell_length_b                   9.920(6)
_cell_length_c                   14.678(10)
_cell_measurement_reflns_used    4464
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.8
_cell_volume                     3350(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.827
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11967
_diffrn_reflns_theta_full        30.92
_diffrn_reflns_theta_max         30.92
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.13
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4398
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.6000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                1461
_reflns_number_total             4398
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo902482n_si_004.cif
_cod_data_source_block           '__dispiro-FDITF'
_cod_original_formula_sum        'C42 H24 S '
_cod_database_code               4025209