Synthesis, spectroscopic (FT–IR and UV–Vis), crystallographic and theoretical studies, and amolecular docking simulation of an imatinib-like template
Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Garcia, Esteban; Tenorio, Juan-C.; Ellena, Javier; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619015523

data_2021841
_publ_section_title
;
 Synthesis, spectroscopic (FT--IR and UV--Vis), crystallographic and
 theoretical studies, and amolecular docking simulation of an
 imatinib-like template
;
_journal_coeditor_code           KY3191
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619015523
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C9 H8 N4'
_chemical_formula_moiety         'C9 H8 N4'
_chemical_formula_sum            'C9 H8 N4'
_chemical_formula_weight         172.19
_chemical_melting_point          413
_chemical_name_systematic
;
4-(Pyridin-2-yl)pyrimidin-2-amine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.457(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4608(15)
_cell_length_b                   5.3791(9)
_cell_length_c                   26.740(4)
_cell_measurement_reflns_used    4441
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.048
_cell_volume                     1648.0(4)
_computing_cell_refinement
;
<i>EVALCCD</i> (Duisenberg <i>et al.</i>,  2003)
;
_computing_data_collection
;
<i>DATCOL</i> (Bruker, 2006)
;
_computing_data_reduction
;
<i>EVALCCD</i> (Duisenberg <i>et al.</i>,  2003)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 2012), <i>Mercury</i> (Macrae <i>et al.</i>,
2008)
and <i>CrystalExplorer</i> (McKinnon <i>et al.</i>, 2004)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Enraf--Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            4441
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.048
_diffrn_source                   '0.2 x 2mm^2^ focus rotating anode'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0583P)^2^+0.5919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                1688
_reflns_number_total             2379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3191sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1647.9(4)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2021841
_cod_database_fobs_code          2021841
_shelx_hkl_checksum              38144
_shelx_res_checksum              8441