Crystal structure determination and analyses of Hirshfeld surface, crystal voids, inter-molecular inter-action energies and energy frameworks of 1-benzyl-4-(methyl-sulfan-yl)-3a,7a-di-hydro-1<i>H</i>-pyrazolo-[3,4-<i>d</i>]pyrimidine.
Mustaphi, Nour El Hoda; Chlouchi, Amina; El Hafi, Mohamed; Mague, Joel T.; Hökelek, Tuncer; El Monfalouti, Hanae; Haoudi, Amal; Mazzah, Ahmed; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 783–788; doi:10.1107/S2056989024005954

data_2023178
_publ_section_title
;
 Crystal structure determination and analyses of Hirshfeld surface,
 crystal voids, inter-molecular inter-action energies and energy
 frameworks of
 1-benzyl-4-(methyl-sulfan-yl)-3a,7a-di-hydro-1<i>H</i>-pyrazolo-[3,4-<i>d</i>]pyrimidine.
;
_journal_coeditor_code           WM5721
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              783
_journal_page_last               788
_journal_paper_doi               10.1107/S2056989024005954
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C13 H12 N4 S'
_chemical_formula_moiety         'C13 H12 N4 S'
_chemical_formula_sum            'C13 H12 N4 S'
_chemical_formula_weight         256.33
_chemical_name_systematic
1-Benzyl-4-(methylsulfanyl)-3a,7a-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
_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   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.0850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4617(5)
_cell_length_b                   7.0766(3)
_cell_length_c                   13.6500(5)
_cell_measurement_reflns_used    7875
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.7271
_cell_measurement_theta_min      6.2542
_cell_volume                     1196.96(8)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT/5</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8877
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         74.719
_diffrn_reflns_theta_min         6.522
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    2.285
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.419
_refine_ls_extinction_coef       0.0175(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+0.9126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                2292
_reflns_number_total             2388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5721.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023178.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023178
_shelx_estimated_absorpt_t_min   0.591
_shelx_estimated_absorpt_t_max   0.717
_shelx_hkl_checksum              11462
_shelx_res_checksum              58812