(<i>E</i>)-4-(4-Fluorostyryl)benzoic acid
Nazir, Saba; Muhammad, Khushi; Khawar Rauf, M.; Ebihara, Masahiro; Hameed, Shahid; Acta Crystallographica Section E 64 (2008) o1013–; doi:10.1107/S1600536808012920

data_2218427
_publ_section_title
;
 (<i>E</i>)-4-(4-Fluorostyryl)benzoic acid
;
_journal_coeditor_code           HG2398
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1013
_journal_paper_doi               10.1107/S1600536808012920
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H11 F O2'
_chemical_formula_moiety         'C15 H11 F O2'
_chemical_formula_sum            'C15 H11 F O2'
_chemical_formula_weight         242.24
_chemical_name_systematic
;
(<i>E</i>)-4-(4-Fluorostyryl)benzoic acid
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.072(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.261(4)
_cell_length_b                   23.096(15)
_cell_length_c                   8.269(5)
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1143.0(13)
_computing_cell_refinement       'CrystalClear (MSC/Rigaku, 2001)'
_computing_data_collection       'CrystalClear (MSC/Rigaku, 2001)'
_computing_data_reduction        'TEXSAN (MSC/Rigaku , 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and
TEXSAN (MSC/Rigaku, 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9111
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0616P)^2^+0.7669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                2399
_reflns_number_total             2589
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2398.cif
_cod_data_source_block           I
_cod_original_cell_volume        1143.1(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218427
_cod_database_fobs_code          2218427