4-Amino-3-[2-(9<i>H</i>-carbazol-9-yl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dimethyl sulfoxide monosolvate
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Emary, Talaat I.; Albayati, Mustafa R.; IUCrData 1 (2016) x161855–; doi:10.1107/S2414314616018551

data_1544662
_publ_section_title
;
 4-Amino-3-[2-(9<i>H</i>-carbazol-9-yl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           WM4033
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161855
_journal_paper_doi               10.1107/S2414314616018551
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H15 N5 S, C2 H6 O S'
_chemical_formula_moiety         'C16 H15 N5 S, C2 H6 O S'
_chemical_formula_sum            'C18 H21 N5 O S2'
_chemical_formula_weight         387.52
_chemical_name_systematic
'4-Amino-3-[2-(9<i>H</i>-carbazol-9-yl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dimethyl sulfoxide monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.9360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7620(4)
_cell_length_b                   7.3509(2)
_cell_length_c                   17.9987(5)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.2760
_cell_measurement_theta_min      3.4210
_cell_volume                     1868.41(9)
_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
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Putz,
2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.969
_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  0.0273
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13596
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         72.205
_diffrn_reflns_theta_min         3.421
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.755
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3572
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0676P)^2^+1.6793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                3350
_reflns_number_total             3572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4033sup1.cif
_cod_data_source_block           I
_cod_database_code               1544662
_cod_database_fobs_code          1544662
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.669
_shelx_hkl_checksum              61122
_shelx_res_checksum              24693