Crystal structure and Hirshfeld surface analysis of (2<i>E</i>)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
Atioğlu, Zeliha; Bindya, S.; Akkurt, Mehmet; Chidan Kumar, C. S.; Acta Crystallographica Section E 75 (2019) 146–149; doi:10.1107/S2056989018018418

data_2242806
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (2<i>E</i>)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
;
_journal_coeditor_code           XU5955
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              146
_journal_page_last               149
_journal_paper_doi               10.1107/S2056989018018418
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C15 H10 Br F O'
_chemical_formula_moiety         'C15 H10 Br F O'
_chemical_formula_sum            'C15 H10 Br F O'
_chemical_formula_weight         305.14
_chemical_name_systematic
;
(2<i>E</i>)-1-(3-Bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                89.774(2)
_cell_angle_beta                 82.671(2)
_cell_angle_gamma                87.712(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9255(6)
_cell_length_b                   7.5867(8)
_cell_length_c                   14.1427(15)
_cell_measurement_reflns_used    4763
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      3.59
_cell_volume                     630.09(11)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9618
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         1.452
_exptl_absorpt_coefficient_mu    3.258
_exptl_absorpt_correction_T_max  0.431
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.258
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.4984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                2101
_reflns_number_total             2442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5955sup1.cif
_cod_data_source_block           I
_cod_database_code               2242806
_cod_database_fobs_code          2242806
_shelx_estimated_absorpt_t_min   0.447
_shelx_estimated_absorpt_t_max   0.487
_shelx_hkl_checksum              46727
_shelx_res_checksum              26944