ss-NMR and single-crystal X-ray diffraction in the elucidation of a new polymorph of bischalcone (1<i>E</i>,4<i>E</i>)-1,5-bis(4-fluorophenyl)penta-1,4-dien-3-one
Ferreira, Lívia O. A.; Valdo, Ana Karoline S. M.; Nascimento Neto, José Antônio; Ribeiro, Leandro; da Silva, Jefferson R. D.; Queiroz Jr., Luiz H. K.; Perez, Caridad N.; Martins, Felipe T.; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619006156

data_2021633
_publ_section_title
;
 ss-NMR and single-crystal X-ray diffraction in the elucidation of a new
 polymorph of bischalcone
 (1<i>E</i>,4<i>E</i>)-1,5-bis(4-fluorophenyl)penta-1,4-dien-3-one
;
_journal_coeditor_code           OV3125
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619006156
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H12 F2 O'
_chemical_formula_moiety         'C17 H12 F2 O'
_chemical_formula_sum            'C17 H12 F2 O'
_chemical_formula_weight         270.27
_chemical_name_systematic
;
(1<i>E</i>,4<i>E</i>)-1,5-Bis(4-fluorophenyl)penta-1,4-dien-3-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.040(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.184(3)
_cell_length_b                   5.8907(5)
_cell_length_c                   7.7144(6)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.13
_cell_measurement_theta_min      8.74
_cell_volume                     1358.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
WinGX (Farrugia, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4490
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.844
_diffrn_reflns_theta_min         8.745
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Blessing, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0631P)^2^+0.1789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                873
_reflns_number_total             1148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3125sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1358.18(19)
_cod_database_code               2021633
_shelx_hkl_checksum              48442
_shelx_res_checksum              27378
_cod_database_fobs_code 2021633