A 2,3,5,6-tetramethylenebicyclo[2.2.0]hexane derivative: a novel bisdiene molecule that produces a Dewar benzene skeleton upon two successive Diels–Alder reactions with dienophiles
Ohkita, Masakazu; Sano, Kieko; Dohba, Sotoyuki; Fujita, Yuko; Suzuki, Takanori; Tsuji, Takashi; Journal of the Chemical Society, Perkin Transactions 1  (2000) 1971–; doi:10.1039/b000569j

data_7213258
_publ_section_title
;
 A 2,3,5,6-tetramethylenebicyclo[2.2.0]hexane derivative: a novel bisdiene
 molecule that produces a Dewar benzene skeleton upon two successive
 Diels--Alder reactions with dienophiles
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1971
_journal_paper_doi               10.1039/b000569j
_journal_year                    2000
_chemical_formula_moiety         'C30 H26 O2 '
_chemical_formula_sum            'C30 H26 O2'
_chemical_formula_weight         418.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.025(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4190(8)
_cell_length_b                   11.0908(5)
_cell_length_c                   17.519(2)
_cell_measurement_temperature    203
_cell_volume                     2218.7(3)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9812
_diffrn_measured_fraction_theta_max 0.9812
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16262
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.925
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3346
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                3346
_reflns_number_total             4285
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b000569jsup1.cif
_cod_data_source_block           sano_Dewar_pentacene_-70_d
_cod_original_formula_sum        'C30 H26 O2 '
_cod_database_code               7213258