Crystal structure and Hirshfeld surface analysis of (2<i>E</i>)-3-(4-chloro-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
Çelikesir, Sevim Türktekin; Sheshadri, S. N.; Akkurt, Mehmet; Chidan Kumar, C. S.; Veeraiah, M. K.; Acta Crystallographica Section E 75 (2019) 942–945; doi:10.1107/S2056989019007783

data_2242969
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (2<i>E</i>)-3-(4-chloro-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           IS5515
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              942
_journal_page_last               945
_journal_paper_doi               10.1107/S2056989019007783
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H14 Cl F O3'
_chemical_formula_moiety         'C17 H14 Cl F O3'
_chemical_formula_sum            'C17 H14 Cl F O3'
_chemical_formula_weight         320.73
_chemical_name_systematic
(2<i>E</i>)-3-(4-Chloro-3-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                 104.491(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9088(13)
_cell_length_b                   5.7669(5)
_cell_length_c                   17.9074(15)
_cell_measurement_reflns_used    5099
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      2.35
_cell_volume                     1490.7(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0244
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16268
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.020
_diffrn_reflns_theta_min         1.594
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.296
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0736P)^2^+0.2421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                3195
_reflns_number_total             4334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5515sup1.cif
_cod_data_source_block           I
_cod_database_code               2242969
_cod_database_fobs_code          2242969
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.923
_shelx_hkl_checksum              21928
_shelx_res_checksum              11645