Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(2,4-di-methyl-benz-yl)sulfan-yl]pyrimidine-4,6-di-amine.
Salieva, Gulrukh; Kholikov, Tursunali; Okmanov, Rasul Ya; Matchanov, Alimjon; Khodjaniyazov, Khamid U.; Kadirova, Shakhnoza; Torambetov, Batirbay; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 328–331; doi:10.1107/S2056989025002440

data_2023451
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 2-[(2,4-di-methyl-benz-yl)sulfan-yl]pyrimidine-4,6-di-amine.
;
_journal_coeditor_code           EX2091
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              328
_journal_page_last               331
_journal_paper_doi               10.1107/S2056989025002440
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C13 H16 N4 S'
_chemical_formula_moiety         'C13 H16 N4 S'
_chemical_formula_sum            'C13 H16 N4 S'
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_chemical_name_systematic
;
2-[(2,4-Dimethylbenzyl)sulfanyl]pyrimidine-4,6-diamine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
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_cell_length_c                   10.590(2)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.2726
_cell_measurement_theta_min      5.7054
_cell_volume                     1368.3(5)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
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APEX5 (Bruker, 2016)
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_computing_data_reduction
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SAINT (Bruker, 2016)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2018/3</i> (Sheldrick, 2015b)
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<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
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_diffrn_detector                 CPAD
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_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0191
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_exptl_absorpt_process_details   '(SADABS; Krause et al., 2015)'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.8542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1485
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 2023451.cif.'
_cod_database_code               2023451
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