(<i>E</i>)-3-(2,5-Difluorophenyl)-1-phenylprop-2-en-1-one
Santos de Barros, Leonardo; Ramalho Freitas, Maria Clara; Rangel Campos, Vinícius; Assis da Silva, Francisco; Netto-Ferreira, José Carlos; Cesarin-Sobrinho, Darí; IUCrData 1 (2016) x161295–; doi:10.1107/S2414314616012955

data_1543903
_publ_section_title
;
 (<i>E</i>)-3-(2,5-Difluorophenyl)-1-phenylprop-2-en-1-one
;
_journal_coeditor_code           SU4068
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161295
_journal_paper_doi               10.1107/S2414314616012955
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C15 H10 F2 O'
_chemical_formula_sum            'C15 H10 F2 O'
_chemical_formula_weight         244.23
_chemical_name_systematic
;
(<i>E</i>)-3-(2,5-Difluorophenyl)-1-phenylprop-2-en-1-one
;
_space_group_IT_number           14
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.757(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.2926(4)
_cell_length_b                   17.7983(13)
_cell_length_c                   14.8522(13)
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.67
_cell_volume                     1130.81(17)
_computing_cell_refinement
;
APEX3 (Bruker, 2015)
;
_computing_data_collection
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), SHELXL2014 (Sheldrick, 2015) and PLATON
(Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5621
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         2.289
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       Orthombic
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.2900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                1740
_reflns_number_total             2322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4068sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1543903
_cod_database_fobs_code          1543903