(<i>E</i>)-3-(1,3-Benzodioxol-4-yl)-2-(4-fluorophenyl)acrylic acid
Hussain, Mukhtiar; Ali, Saqib; Tahira, Zahur; Hanif, Muhammad; Stoeckli-Evans, Helen; Acta Crystallographica Section E 62 (2006) o4618–o4620; doi:10.1107/S1600536806038189

data_2210713
_publ_section_title
;
 (<i>E</i>)-3-(1,3-Benzodioxol-4-yl)-2-(4-fluorophenyl)acrylic acid
;
_journal_coeditor_code           LH2185
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4618
_journal_page_last               o4620
_journal_paper_doi               10.1107/S1600536806038189
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H11 F O4'
_chemical_formula_moiety         'C16 H11 F O4'
_chemical_formula_sum            'C16 H11 F O4'
_chemical_formula_weight         286.25
_chemical_name_systematic
;
(E)-3-(1,3-Benzodioxol-4-yl)-2-(4-fluorophenyl)acrylic acid
;
_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                97.29(3)
_cell_angle_beta                 92.52(2)
_cell_angle_gamma                90.10(3)
_cell_formula_units_Z            2
_cell_length_a                   5.6894(12)
_cell_length_b                   8.3041(19)
_cell_length_c                   13.959(3)
_cell_measurement_reflns_used    2432
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.45
_cell_volume                     653.5(3)
_computing_cell_refinement       'CELL (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 2000)'
_computing_data_reduction        'TWIN-INTEGRATE (Stoe & Cie, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4576
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2213
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0694P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                1219
_reflns_number_total             2213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2185.cif
_cod_data_source_block           I
_cod_original_cell_volume        653.5(2)
_cod_database_code               2210713
_cod_database_fobs_code          2210713