3-(3,5-Difluorophenyl)-1-phenylprop-2-en-1-one
Farias, Adriano de P.; Visentin, Lorenzo do C.; Bordinhao, Jairo; Sobrinho, Dari C.; Ferreira, Jose C. N.; Acta Crystallographica Section E 63 (2007) o2770–o2771; doi:10.1107/S1600536807012950

data_2213109
_publ_section_title
;
 3-(3,5-Difluorophenyl)-1-phenylprop-2-en-1-one
;
_journal_coeditor_code           AV3072
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2770
_journal_page_last               o2771
_journal_paper_doi               10.1107/S1600536807012950
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H10 F2 O'
_chemical_formula_moiety         'C15 H10 F2 O'
_chemical_formula_sum            'C15 H10 F2 O'
_chemical_formula_weight         244.24
_chemical_melting_point          382
_chemical_name_systematic
;
3-(3,5-Difluorophenyl)-1-phenylprop-2-en-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.80(3)
_cell_angle_beta                 96.10(3)
_cell_angle_gamma                99.82(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0359(12)
_cell_length_b                   7.5002(15)
_cell_length_c                   13.637(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     603.4(2)
_computing_cell_refinement       'NDIRAX [Please provide reference]'
_computing_data_collection       'Nonius SUPERGUI [Please provide reference]'
_computing_data_reduction        NDIRAX
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5771
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         5.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.112
_refine_diff_density_min         -0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1757
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0495P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                910
_reflns_number_total             2222
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3072.cif
_cod_data_source_block           I
_cod_original_cell_volume        603.5(2)
_cod_database_code               2213109
_cod_database_fobs_code          2213109