2-(4-Bromophenyl)-1,2-dihydropyrimido[1,2-<i>a</i>]benzimidazol-4(3<i>H</i>)-one and 4-(4-methylphenyl)-3,4-dihydropyrimido[1,2-<i>a</i>]benzimidazol-2(1<i>H</i>)-one form hydrogen-bonded base-paired dimers
Low, John Nicolson; Cobo, Justo; Insuasty, Braulio; Nogueras, Manuel; Salcedo, Angela; Sánchez, Adolfo; Acta Crystallographica Section C 58 (2002) o125–o128; doi:10.1107/S0108270101021564

data_2012501
_publ_section_title
;2-(4-Bromophenyl)-1,2-dihydropyrimido[1,2-<i>a</i>]benzimidazol-4(3<i>H</i>)-one
 and
 4-(4-methylphenyl)-3,4-dihydropyrimido[1,2-<i>a</i>]benzimidazol-2(1<i>H</i>)-one
 form hydrogen-bonded base-paired dimers
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o125
_journal_page_last               o128
_journal_paper_doi               10.1107/S0108270101021564
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C17 H15 N3 O'
_chemical_formula_sum            'C17 H15 N3 O'
_chemical_formula_weight         277.32
_chemical_melting_point          506
_chemical_name_systematic
;
4-(4-Methylphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2(1H)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                114.8796(13)
_cell_angle_beta                 94.9156(15)
_cell_angle_gamma                100.966(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1360(3)
_cell_length_b                   9.8647(4)
_cell_length_c                   10.0975(5)
_cell_measurement_reflns_used    3170
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.03
_cell_volume                     709.18(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2001)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measured_fraction_theta_full .989
_diffrn_measured_fraction_theta_max .975
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .056
_diffrn_reflns_av_sigmaI/netI    .055
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10703
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .084
_exptl_absorpt_correction_T_max  .992
_exptl_absorpt_correction_T_min  .992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .21
_refine_diff_density_min         -.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3170
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          .075
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0664P)^2^+0.0023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .107
_refine_ls_wR_factor_ref         .120
_reflns_number_gt                2247
_reflns_number_total             3170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1087.cif
_cod_data_source_block           Vb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     p-1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012501
_cod_database_fobs_code          2012501