4'-Acetyl-3''-carbamoyl-[1,1':3',1''-terphenyl]-2-carboxylic acid
Ishikawa, Yoshinobu; Yoshida, Nanako; Suzuki, Takafumi; Acta Crystallographica Section E 69 (2013) o1596–; doi:10.1107/S1600536813026482

data_2238669
_publ_section_title
;
 4'-Acetyl-3''-carbamoyl-[1,1':3',1''-terphenyl]-2-carboxylic acid
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1596
_journal_paper_doi               10.1107/S1600536813026482
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'C22 H17 N O4'
_chemical_formula_sum            'C22 H17 N O4'
_chemical_formula_weight         359.38
_chemical_name_systematic
;
4'-Acetyl-3''-carbamoyl-[1,1':3',1''-terphenyl]-2-carboxylic 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
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.10(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.076(4)
_cell_length_b                   20.581(5)
_cell_length_c                   6.725(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.36
_cell_measurement_theta_min      15.95
_cell_volume                     1755.3(11)
_computing_cell_refinement       '<i>WinAFC</i> (Rigaku, 1999)'
_computing_data_collection       '<i>WinAFC</i> (Rigaku, 1999)'
_computing_data_reduction        '<i>WinAFC</i> (Rigaku, 1999)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2008 (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4953
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        0.581
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     10
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.6018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                2389
_reflns_number_total             4026
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            rn2118.cif
_cod_data_source_block           I
_cod_original_cell_volume        1755.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238669