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_4025208
_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         'C51 H29 N O '
_chemical_formula_sum            'C51 H29 N O'
_chemical_formula_weight         671.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.022(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.490(6)
_cell_length_b                   11.893(4)
_cell_length_c                   21.667(8)
_cell_measurement_reflns_used    8586
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.7
_cell_volume                     3551(2)
_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    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.865
_diffrn_measured_fraction_theta_max 0.865
_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  0.048
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29735
_diffrn_reflns_theta_full        31.15
_diffrn_reflns_theta_max         31.15
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9914
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[1.1000\s(Fo^2^) + 9.0000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                4305
_reflns_number_total             9914
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo902482n_si_003.cif
_cod_data_source_block           '__dispiro-FDIPF'
_cod_original_formula_sum        'C51 H29 N O '
_cod_database_code               4025208