Barbituric Acid as a Substituent at Aryl Methylium Ions
Stefan Spange; Mirko Bauer; Bernhard Walfort; Heinrich Lang; Journal of Organic Chemistry 71 (2006) 7850–7853; doi:10.1021/jo061196+

data_4021979
_publ_section_title
;
 Barbituric Acid as a Substituent at Aryl Methylium Ions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7850
_journal_page_last               7853
_journal_paper_doi               10.1021/jo061196+
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C31 H30 Cl3 F3 N2 O6 S'
_chemical_formula_weight         721.98
_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                 92.748(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.768(3)
_cell_length_b                   23.204(5)
_cell_length_c                   12.531(3)
_cell_measurement_reflns_used    3848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.38
_cell_volume                     3417.7(13)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  Shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Smart Apex CCD 1k'
_diffrn_measurement_method       'Omega 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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.1357
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22215
_diffrn_reflns_theta_full        26.28
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.66243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.750
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.750
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                2146
_reflns_number_total             6277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061196+si20060609_110112.cif
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021979