1-Benzyl-3-methyl-3',5'-diphenylspiro[quinoxaline-2(1<i>H</i>),2'(3'<i>H</i>)-1,3,4-thiadiazole]
Anothane, Caleb Ahoya; Bouhfid, Rachid; Essassi, El Mokhtar; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o103–; doi:10.1107/S1600536811052731

data_2233191
_publ_section_title
;
 1-Benzyl-3-methyl-3',5'-diphenylspiro[quinoxaline-2(1<i>H</i>),2'(3'<i>H</i>)-1,3,4-thiadiazole]
;
_journal_coeditor_code           HG5152
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o103
_journal_paper_doi               10.1107/S1600536811052731
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C29 H24 N4 S'
_chemical_formula_moiety         'C29 H24 N4 S'
_chemical_formula_sum            'C29 H24 N4 S'
_chemical_formula_weight         460.58
_chemical_name_common
;
1-Benzyl-3-methyl-3',5'-diphenylspiro[quinoxaline-2(1<i>H</i>),2'(3'<i>H</i>)-
1,3,4-thiadiazole]
;
_chemical_name_systematic
;
1-benzyl-3-methyl-3',5'-diphenyl-1<i>H</i>,3'<i>H</i>-spiro[quinoxaline-2,2'-
[1,3,4]thiadiazole]
;
_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                66.4310(10)
_cell_angle_beta                 63.9210(10)
_cell_angle_gamma                65.2750(10)
_cell_formula_units_Z            4
_cell_length_a                   13.5441(2)
_cell_length_b                   14.8971(2)
_cell_length_c                   15.0149(2)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.678
_cell_measurement_theta_min      2.487
_cell_volume                     2383.45(6)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       '\w scans'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            69257
_diffrn_reflns_theta_full        30.80
_diffrn_reflns_theta_max         30.80
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.9458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         14918
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.5234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                10508
_reflns_number_total             14918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5152.cif
_cod_data_source_block           I
_cod_database_code               2233191
_cod_database_fobs_code          2233191