A concise and efficient synthesis of amino-substituted (1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)pyrimidine hybrids: synthetic sequence and the molecular and supramolecular structures of six examples
Vicentes, Daniel E.; Rodríguez, Ricaurte; Ochoa, Patricia; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619012087

data_2021777
_publ_section_title
;
 A concise and efficient synthesis of amino-substituted
 (1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)pyrimidine hybrids: synthetic
 sequence and the molecular and supramolecular structures of six examples
;
_journal_coeditor_code           OV3133
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619012087
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C19 H18 N6 O, H2 O'
_chemical_formula_moiety         'C19 H18 N6 O, H2 O'
_chemical_formula_sum            'C19 H20 N6 O2'
_chemical_formula_weight         364.41
_chemical_name_systematic
'6-Methoxy-4-[2-(4-methylphenyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl]pyrimidine-2,5-diamine monohydrate'
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
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_diffrn_radiation_monochromator  'multilayer mirror'
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_diffrn_reflns_theta_min         2.247
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'INCOATEC high brilliance microfocus sealed tube'
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourles
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
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_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.5045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                3658
_reflns_number_total             4062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3133sup1.cif
_cod_data_source_block           V
_cod_original_cell_volume        889.35(12)
_cod_database_code               2021777
_cod_database_fobs_code          2021777
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              38296
_shelx_res_checksum              77327
_shelxl_version_number           2.014