Topochemical Reaction of 7-Bromoethoxycarbonyl-7-cyano-1,4-benzoquinone Methide in the Solid State
Itoh, Takahito; Tachino, Kyoko; Uno, Takahiro; Kubo, Masataka; Tohnai, Norimitsu; Miyata, Mikiji; Chemistry Letters 35 (2006) 918–; doi:10.1246/cl.2006.918

data_8000134
_publ_section_title
;
 Topochemical Reaction of 7-Bromoethoxycarbonyl-7-cyano-1,4-benzoquinone
 Methide in the Solid State
;
_journal_issue                   8
_journal_name_full               'Chemistry Letters'
_journal_page_first              918
_journal_paper_doi               10.1246/cl.2006.918
_journal_volume                  35
_journal_year                    2006
_chemical_formula_moiety         'C11 H8 Br N O3 '
_chemical_formula_sum            'C11 H8 Br N O3'
_chemical_formula_weight         282.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.34(2)
_cell_angle_beta                 94.58(2)
_cell_angle_gamma                90.96(2)
_cell_formula_units_Z            2
_cell_length_a                   4.108(1)
_cell_length_b                   11.388(2)
_cell_length_c                   11.496(2)
_cell_measurement_reflns_used    6212
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.9
_cell_volume                     535.05(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_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 0.9317
_diffrn_measured_fraction_theta_max 0.9317
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5727
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    5.193
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.897
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1803
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.09000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                1639
_reflns_number_total             1803
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-918sup2.cif
_cod_data_source_block           CNBrEtQM_
_cod_original_cell_volume        535.0(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C11 H8 Br N O3 '
_cod_database_code               8000134