2-Methyl-3-(<i>n</i>-octylsulfanyl)quinoxaline
Ramli, Youssef; Slimani, Rachid; Zouihri, Hafid; Lazar, Saïd; Essassi, E. M.; Acta Crystallographica Section E 66 (2010) o992–; doi:10.1107/S1600536810011542

data_2225486
_publ_section_title
;
 2-Methyl-3-(<i>n</i>-octylsulfanyl)quinoxaline
;
_journal_coeditor_code           BT5230
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o992
_journal_paper_doi               10.1107/S1600536810011542
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H24 N2 S'
_chemical_formula_moiety         'C17 H24 N2 S'
_chemical_formula_sum            'C17 H24 N2 S'
_chemical_formula_weight         288.44
_chemical_melting_point          374
_chemical_name_systematic
;
2-Methyl-3-(<i>n</i>-octylsulfanyl)quinoxaline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.275(2)
_cell_angle_beta                 98.706(2)
_cell_angle_gamma                103.810(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3514(3)
_cell_length_b                   8.2978(3)
_cell_length_c                   14.2168(5)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.5
_cell_volume                     829.86(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29319
_diffrn_reflns_theta_full        33.59
_diffrn_reflns_theta_max         33.59
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         6513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+0.0189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                3251
_reflns_number_total             6513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5230.cif
_cod_data_source_block           I
_cod_database_code               2225486
_cod_database_fobs_code          2225486