Photochemical reactions of 2-bromotropone and 2,7-dibromotropone with 9,10-dicyanoanthracene
Mori, Akira; Kawakami, Hiroko; Kato, Nobuo; Wu, Shu-Ping; Takeshita, Hitoshi; Organic & Biomolecular Chemistry 1 (2003) 1730–; doi:10.1039/b300922j

data_7150508
_publ_section_title
;
 Photochemical reactions of 2-bromotropone and 2,7-dibromotropone with
 9,10-dicyanoanthracene
;
_journal_issue                   10
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1730
_journal_paper_doi               10.1039/b300922j
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C22 H12 Br1 N1 O1'
_chemical_formula_sum            'C22 H12 Br N O'
_chemical_formula_weight         386.25
_chemical_name_common
; 
2-Bromo-7-(10-cyano-9-anthryl)tropone
;
_chemical_name_systematic
; 
2-Bromo-7-(10-cyano-9-anthryl)
cyclohepta-2,4,6-trien-1-one 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.46(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.772(3)
_cell_length_b                   7.698(1)
_cell_length_c                   25.944(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      43
_cell_measurement_theta_min      21
_cell_volume                     3339.5(11)
_computing_cell_refinement       'CAD4 Enraf-Nonius software'
_computing_data_collection       'CAD4 Enraf-Nonius software'
_computing_data_reduction        'MolEN Enraf-Nonius software'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
;SIR92 (Altomare, Burla, Camalli, Cascarano, Giacovazzo, 
Guagliardi & Polidori, 1994) 
;
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius FR590'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3250
_diffrn_reflns_theta_max         69.94
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.417
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type
;
empirical via \y scans (North, A. T. C., Phillips, 
D. C. & Mathews, F. S., 1968) 
;
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         .526
_refine_diff_density_min         -.532
_refine_ls_extinction_coef       0.00092(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_obs          0.0428
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+( 0.0533P)^2^+4.6810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1214
_refine_ls_wR_factor_obs         0.1110
_reflns_number_observed          2577
_reflns_number_total             3171
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            b300922j.txt
_cod_data_source_block           17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(
0.0533P)^2^+4.6810P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[\s^2^(Fo^2^)+( 0.0533P)^2^+4.6810P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C22 H12 Br1 N1 O1'
_cod_database_code               7150508