7-Bromo-2,3-bis[(prop-2-yn-1-yl)sulfanyl]pyrido[2,3-<i>b</i>]pyrazine
Sikine, Meriem; Mague, Joel T.; Kandri Rodi, Youssef; Essassi, El Mokhtar; Ouzidan, Younes; IUCrData 1 (2016) x161881–; doi:10.1107/S2414314616018812

data_1544695
_publ_section_title
;
 7-Bromo-2,3-bis[(prop-2-yn-1-yl)sulfanyl]pyrido[2,3-<i>b</i>]pyrazine
;
_journal_coeditor_code           SJ4070
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161881
_journal_paper_doi               10.1107/S2414314616018812
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C13 H8 Br N3 S2'
_chemical_formula_moiety         'C13 H8 Br N3 S2'
_chemical_formula_sum            'C13 H8 Br N3 S2'
_chemical_formula_weight         350.25
_chemical_name_systematic
;
7-Bromo-2,3-bis[(prop-2-yn-1-yl)sulfanyl]pyrido[2,3-<i>b</i>]pyrazine
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.1490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.21590(10)
_cell_length_b                   16.7730(5)
_cell_length_c                   19.4656(5)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.382
_cell_measurement_theta_min      3.488
_cell_volume                     1376.20(6)
_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>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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0345
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21387
_diffrn_reflns_theta_full        72.300
_diffrn_reflns_theta_max         72.389
_diffrn_reflns_theta_min         3.479
_exptl_absorpt_coefficient_mu    6.811
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0425P)^2^+1.2838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                2513
_reflns_number_total             2726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4070sup1.cif
_cod_data_source_block           I
_cod_database_code               1544695
_cod_database_fobs_code          1544695
_shelx_estimated_absorpt_t_min   0.346
_shelx_estimated_absorpt_t_max   0.772
_shelx_hkl_checksum              51793
_shelx_res_checksum              83365