Crystal structure of 1-[3,5-bis-(tri-fluoro-meth-yl)phen-yl]-2-bromo-ethan-1-one.
Chandrashekharappa, Sandeep; Bairagi, Keshab M.; Mohan, Mahendra K.; Mohanlall, Viresh; Kasumbwe, Kabange; Venugopala, Katharigatta N.; Nayak, Susanta K.; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 868–870; doi:10.1107/S2056989018007478

data_2311572
_publ_section_title
;
 Crystal structure of
 1-[3,5-bis-(tri-fluoro-meth-yl)phen-yl]-2-bromo-ethan-1-one.
;
_journal_coeditor_code           DS2250
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              868
_journal_page_last               870
_journal_paper_doi               10.1107/S2056989018007478
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C10 H5 Br F6 O'
_chemical_formula_moiety         'C10 H5 Br F6 O'
_chemical_formula_sum            'C10 H5 Br F6 O'
_chemical_formula_weight         335.04
_chemical_name_common            TrifluoroBromoacetophenone
_chemical_name_systematic
;
1-[3,5-Bis(trifluoromethyl)phenyl]-2-bromoethan-1-one
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.316(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.156(5)
_cell_length_b                   5.0111(16)
_cell_length_c                   15.535(5)
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.7
_cell_volume                     1067.8(6)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and PARST (Nardelli, 1995)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_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  0.0601
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11628
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.352
_diffrn_reflns_theta_min         2.706
_exptl_absorpt_coefficient_mu    3.919
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.3605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                1741
_reflns_number_total             2405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ds2250sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1067.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311572
_shelx_hkl_checksum              46639
_shelx_res_checksum              45003