Kinetic study of thermolysis of diarylhomonaphthoquinones. Endo/exo substituent and solvent effects
Oshima, Takumi; Tamada, Kazushi; Tamura, Hatsue; Nagai, Toshikazu; Journal of the Chemical Society, Perkin Transactions 2  (2000) 135–; doi:10.1039/a905223b

data_7203862
_publ_section_title
;
 Kinetic study of thermolysis of diarylhomonaphthoquinones. Endo/exo
 substituent and solvent effects
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              135
_journal_paper_doi               10.1039/a905223b
_journal_year                    2000
_chemical_formula_moiety         'C23 H15 Br O2 '
_chemical_formula_sum            'C23 H15 Br O2'
_chemical_formula_weight         403.27
_chemical_melting_point          170.5(5)
_chemical_name_common
'2-bromo-3-diphenylmethylene-2,3-dihydro-1,4-naphthoquinone '
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     ' direct methods '
_atom_sites_solution_secondary   ' difference Fourier maps '
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.062(4)
_cell_length_b                   19.795(9)
_cell_length_c                   9.931(2)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.5
_cell_volume                     3550.7(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEPII
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5705
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        1.35
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.33
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.67
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.260
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.0011(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.110
_refine_ls_wR_factor_ref         0.170
_reflns_number_gt                1712
_reflns_number_total             5133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            a905223b.txt
_cod_data_source_block           3e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' 170-171 ' was changed to '170.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3550(1)
_cod_original_sg_symbol_H-M      'P b c a      '
_cod_original_formula_sum        'C23 H15 Br O2 '
_cod_database_code               7203862