Diethyl 4,5-bis(4-bromophenyl)-2-oxocyclopentadiene-1,3-dicarboxylate
Grossie, David A.; Feld, William A.; Acta Crystallographica Section E 60 (2004) o1017–o1018; doi:10.1107/S1600536804011225

data_2203753
_publ_section_title
;
 Diethyl 4,5-bis(4-bromophenyl)-2-oxocyclopentadiene-1,3-dicarboxylate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1017
_journal_page_last               o1018
_journal_paper_doi               10.1107/S1600536804011225
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C23 H18 Br2 O5'
_chemical_formula_moiety         'C23 H18 Br2 O5'
_chemical_formula_sum            'C23 H18 Br2 O5'
_chemical_formula_weight         534.19
_chemical_name_common
2,5-dicarboethoxy-3,4-bis(4-bromophenyl)cyclopentadienone
_chemical_name_systematic
;
Diethyl 4,5-bis(4-bromophenyl)-2-oxocyclopentadiene-1,3-dicarboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7198(8)
_cell_length_b                   7.7518(5)
_cell_length_c                   26.447(2)
_cell_measurement_reflns_used    5391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.313
_cell_measurement_theta_min      2.6275
_cell_volume                     2193.3(3)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Bruker, 1997-2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1997-1999)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'OSCAIL (McArdle, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12864
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.01
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_T_max  0.1067
_exptl_absorpt_correction_T_min  0.0971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 1997-1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0699P)^2^+1.1998P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                3672
_reflns_number_total             4998
_reflns_threshold_expression     I>2\sI)
_cod_data_source_file            fl6104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203753
_cod_database_fobs_code          2203753