2-Aminopyrimidine–3,3,3-triphenylpropanoic acid (1/1)
Serafin, Mateusz F.; Wheeler, Kraig A.; Acta Crystallographica Section C 63 (2007) o620–o621; doi:10.1107/S0108270107045799

data_2016253
_publ_section_title
;
 2-Aminopyrimidine--3,3,3-triphenylpropanoic acid (1/1)
;
_journal_coeditor_code           GD3144
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o620
_journal_page_last               o621
_journal_paper_doi               10.1107/S0108270107045799
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H5 N3, C21 H18 O2'
_chemical_formula_moiety         'C4 H5 N3, C21 H18 O2'
_chemical_formula_sum            'C25 H23 N3 O2'
_chemical_formula_weight         397.46
_chemical_name_systematic
;
2-Aminopyrimidine--3,3,3-triphenylpropanoic acid (1/1)
;
_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                90.00
_cell_angle_beta                 97.518(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.590(2)
_cell_length_b                   9.5109(8)
_cell_length_c                   10.640(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.401
_cell_measurement_theta_min      53.300
_cell_volume                     2065.7(5)
_computing_cell_refinement       'XSCANS (Bruker, 1999)'
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        'XPREP (Bruker, 2001)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'X-SEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \q//2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4193
_diffrn_reflns_theta_full        61.82
_diffrn_reflns_theta_max         61.82
_diffrn_reflns_theta_min         4.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(XPREP; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0693P)^2^+0.2673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                2048
_reflns_number_total             3144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3144.cif
_cod_data_source_block           I
_cod_original_cell_volume        2065.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016253
_cod_database_fobs_code          2016253