Crystal structures and Hirshfeld surface analyses of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyridin-2-yl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyrazin-2-yl)acetamide
Choudhury, Manisha; Viswanathan, Vijayan; Timiri, Ajay Kumar; Sinha, Barij Nayan; Jeyaprakash, Venkatesan; Velmurugan, Devadasan; Acta Crystallographica Section E 74 (2018) 718–723; doi:10.1107/S2056989018005704

data_2242452
_publ_section_title
;
 Crystal structures and Hirshfeld surface analyses of
 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyridin-2-yl)acetamide
 and
 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyrazin-2-yl)acetamide
;
_journal_coeditor_code           SU5430
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              718
_journal_page_last               723
_journal_paper_doi               10.1107/S2056989018005704
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C11 H12 N6 O S'
_chemical_formula_moiety         'C11 H12 N6 O S'
_chemical_formula_sum            'C11 H12 N6 O S'
_chemical_formula_weight         276.33
_chemical_name_systematic
;
2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyridin-2-yl)acetamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                95.8200(10)
_cell_angle_beta                 91.1160(10)
_cell_angle_gamma                105.6820(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2341(2)
_cell_length_b                   9.3852(2)
_cell_length_c                   9.7971(2)
_cell_measurement_reflns_used    2605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.428
_cell_measurement_theta_min      2.092
_cell_volume                     636.33(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9447
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0443P)^2^+0.1669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                2160
_reflns_number_total             2605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5430sup1.cif
_cod_data_source_block           I
_cod_database_code               2242452
_cod_database_fobs_code          2242452
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.950
_shelx_hkl_checksum              50764
_shelx_res_checksum              50457