2,3-Dibromo-1-(2,4-dichlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)propan-1-one
Yathirajan, H. S.; Mayekar, Anil N.; Narayana, B.; Sarojini, B. K.; Bolte, Michael; Acta Crystallographica Section E 63 (2007) o2196–o2197; doi:10.1107/S160053680701450X

data_2213077
_publ_section_title
2,3-Dibromo-1-(2,4-dichlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)propan-1-one
_journal_coeditor_code           AT2245
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2196
_journal_page_last               o2197
_journal_paper_doi               10.1107/S160053680701450X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H13 Br2 Cl2 N O5'
_chemical_formula_moiety         'C17 H13 Br2 Cl2 N O5'
_chemical_formula_sum            'C17 H13 Br2 Cl2 N O5'
_chemical_formula_weight         542.00
_chemical_name_systematic
2,3-Dibromo-1-(2,4-dichlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)propan-1-one
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.7847(4)
_cell_length_b                   18.7740(5)
_cell_length_c                   29.8756(10)
_cell_measurement_reflns_used    71102
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      1.9
_cell_volume                     7731.6(4)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDSII two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            114175
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.499
_exptl_absorpt_correction_T_max  0.3877
_exptl_absorpt_correction_T_min  0.2319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.985
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.053P)^2^+5.2549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                6553
_reflns_number_total             7902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2245.cif
_cod_data_source_block           I
_cod_database_code               2213077
_cod_database_fobs_code          2213077