Spin-Carrying Benzoquinone Derivatives
Shin'ichi Nakatsuji; Mitsunori Nobusawa; Hideto Suzuki; Hiroki Akutsu; Jun-ichi Yamada; Journal of Organic Chemistry 74 (2009) 9345–9350; doi:10.1021/jo902007m

data_4025102
_publ_contact_author_email       nakatuji@sci.u-hyogo.ac.jp
_publ_contact_author_fax         +81-791-58-0164
_publ_contact_author_name        'Shin'ichi Nakatsuji'
_publ_contact_author_phone       +81-791-58-0163
_publ_section_title
;
Spin-Carrying Benzoquinone Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9345
_journal_page_last               9350
_journal_paper_doi               10.1021/jo902007m
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C15 H17 Br3 N O4 '
_chemical_formula_sum            'C15 H17 Br3 N O4'
_chemical_formula_weight         515.02
_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'
_audit_creation_date             2008-05-03
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.16(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.263(3)
_cell_length_b                   19.199(4)
_cell_length_c                   15.512(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1854.5(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4612
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.562
_exptl_absorpt_correction_T_max  0.426
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
theta-dependent psi-scan (North, Phillips & Mathews, 1968)'
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1004.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     225
_refine_ls_number_reflns         1318
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 5 parameters (Carruthers & Watkin, 1979)
    15.4111    -3.9069    9.7887    4.7049    -0.6347
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                1312
_reflns_number_total             4237
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo902007m_si_002.cif
_cod_data_source_block           '_A071001a_________________'
_cod_original_formula_sum        'C15 H17 Br3 N O4 '
_cod_database_code               4025102