Methyl 4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-carboxylate
Fun, Hoong-Kun; Chia, Tze Shyang; Samshuddin, S.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 67 (2011) o3390–; doi:10.1107/S1600536811048719

data_2232736
_publ_section_title
;
 Methyl 4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-carboxylate
;
_journal_coeditor_code           HB6516
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3390
_journal_paper_doi               10.1107/S1600536811048719
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H16 F2 O3'
_chemical_formula_moiety         'C21 H16 F2 O3'
_chemical_formula_sum            'C21 H16 F2 O3'
_chemical_formula_weight         354.34
_chemical_name_common
;
Methyl 2,4-bis(4-fluorophenyl)-6-methoxybenzoate
;
_chemical_name_systematic
;
Methyl 4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-carboxylate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.12700(10)
_cell_length_b                   9.46810(10)
_cell_length_c                   22.3297(3)
_cell_measurement_reflns_used    3629
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.82
_cell_volume                     1718.21(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11903
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.9732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0345P)^2^+0.5480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                2411
_reflns_number_total             2851
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6516.cif
_cod_data_source_block           I
_cod_database_code               2232736
_cod_database_fobs_code          2232736