(<i>E</i>)-1-(3,5-Difluorophenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
Huang, Tanxiao; Zhang, Dongdong; Yang, Quanzhi; Wei, Xiaoyan; Wu, Jianzhang; Acta Crystallographica Section E 66 (2010) o2518–; doi:10.1107/S1600536810035257

data_2227880
_publ_section_title
;
 (<i>E</i>)-1-(3,5-Difluorophenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           PB2039
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2518
_journal_paper_doi               10.1107/S1600536810035257
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H14 F2 O3'
_chemical_formula_moiety         'C17 H14 F2 O3'
_chemical_formula_sum            'C17 H14 F2 O3'
_chemical_formula_weight         304.28
_chemical_name_systematic
;
(<i>E</i>)-1-(3,5-Difluorophenyl)-3-(2,4-dimethoxyphenyl)prop-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           SHELXL-97
_cell_angle_alpha                81.407(2)
_cell_angle_beta                 81.231(2)
_cell_angle_gamma                76.319(2)
_cell_formula_units_Z            4
_cell_length_a                   7.8047(8)
_cell_length_b                   11.2591(12)
_cell_length_c                   17.0080(18)
_cell_measurement_reflns_used    1503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.320
_cell_measurement_theta_min      4.709
_cell_volume                     1425.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7600
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.167
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                2815
_reflns_number_total             5242
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pb2039.cif
_cod_data_source_block           I
_cod_database_code               2227880
_cod_database_fobs_code          2227880