<i>N</i>-(1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)-4,4''-difluoro-5'-hydroxy-1,1':3',1''-terphenyl-4'-carboxamide
Fun, Hoong-Kun; Chia, Tze Shyang; Samshuddin, S.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 68 (2012) o2619–o2620; doi:10.1107/S160053681203365X

data_2236245
_publ_section_title
;
 <i>N</i>-(1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)-4,4''-difluoro-5'-hydroxy-1,1':3',1''-terphenyl-4'-carboxamide
;
_journal_coeditor_code           HB6906
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2619
_journal_page_last               o2620
_journal_paper_doi               10.1107/S160053681203365X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C27 H16 F2 N2 O4'
_chemical_formula_moiety         'C27 H16 F2 N2 O4'
_chemical_formula_sum            'C27 H16 F2 N2 O4'
_chemical_formula_weight         470.42
_chemical_name_systematic
;
<i>N</i>-(1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)-4,4''-difluoro-
5'-hydroxy-1,1':3',1''-terphenyl-4'-carboxamide
;
_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                 114.9210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8732(10)
_cell_length_b                   8.9875(4)
_cell_length_c                   21.3722(9)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.21
_cell_measurement_theta_min      2.80
_cell_volume                     4332.9(3)
_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
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX DUO 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16713
_diffrn_reflns_theta_full        33.34
_diffrn_reflns_theta_max         33.34
_diffrn_reflns_theta_min         0.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.902
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         16713
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0737P)^2^+2.8746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                12698
_reflns_number_total             16713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6906.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236245
_cod_database_fobs_code          2236245