2-(4-Bromobenzyl)-1,3-diphenylpropane-1,3-dione
Karban, James W.; Aparicio, Michael K.; Palacios, Rene R.; Richardson, Kyle A.; Klausmeyer, Kevin K.; Acta Crystallographica Section E 60 (2004) o2043–o2044; doi:10.1107/S1600536804026200

data_2204426
_publ_section_title
;
 2-(4-Bromobenzyl)-1,3-diphenylpropane-1,3-dione
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2043
_journal_page_last               o2044
_journal_paper_doi               10.1107/S1600536804026200
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C22 H17 Br O2'
_chemical_formula_moiety         'C22 H17 Br O2'
_chemical_formula_sum            'C22 H17 Br O2'
_chemical_formula_weight         393.27
_chemical_name_systematic
;
2-(4-Bromobenzyl)-1,3-diphenylpropane-1,3-dione
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.203(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7227(13)
_cell_length_b                   5.8099(9)
_cell_length_c                   18.074(3)
_cell_measurement_reflns_used    3450
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      2.31
_cell_volume                     891.7(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7930
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.368
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.030(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0504P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                1600
_reflns_number_total             1874
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6125.cif
_cod_data_source_block           I
_cod_original_cell_volume        891.8(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2204426
_cod_database_fobs_code          2204426