Crystal structure and Hirshfeld surface analysis of (2<i>E</i>)-3-(3-bromo-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
Sheshadri, S. N.; Atioğlu, Zeliha; Akkurt, Mehmet; Veeraiah, M. K.; Quah, Ching Kheng; Chidan Kumar, C. S.; Siddaraju, B. P.; Acta Crystallographica Section E 74 (2018) 1063–1066; doi:10.1107/S2056989018009416

data_2242550
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (2<i>E</i>)-3-(3-bromo-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           RZ5240
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1063
_journal_page_last               1066
_journal_paper_doi               10.1107/S2056989018009416
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C17 H14 Br F O3'
_chemical_formula_moiety         'C17 H14 Br F O3'
_chemical_formula_sum            'C17 H14 Br F O3'
_chemical_formula_weight         365.19
_chemical_name_systematic
;
(2<i>E</i>)-3-(3-Bromo-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 96.896(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9212(12)
_cell_length_b                   8.6601(11)
_cell_length_c                   20.538(3)
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.39
_cell_volume                     1575.3(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_min         2.395
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.629
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.655
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0824P)^2^+0.5509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                2287
_reflns_number_total             3240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5240sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1575.2(4)
_cod_database_code               2242550
_cod_database_fobs_code          2242550
_shelx_estimated_absorpt_t_min   0.500
_shelx_estimated_absorpt_t_max   0.766
_shelx_hkl_checksum              71751
_shelx_res_checksum              73822