1-Allyl-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; Zouihri, Hafid; Essassi, El Mokhtar; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) o3227–; doi:10.1107/S1600536810046994

data_2228497
_publ_section_title
;
 1-Allyl-3-methyl-3',5'-diphenylspiro[quinoxaline-2(1<i>H</i>),2'(3'<i>H</i>)-[1,3,4]thiadiazole]
;
_journal_coeditor_code           NK2073
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3227
_journal_paper_doi               10.1107/S1600536810046994
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H22 N4 S'
_chemical_formula_moiety         'C25 H22 N4 S'
_chemical_formula_sum            'C25 H22 N4 S'
_chemical_formula_weight         410.53
_chemical_name_systematic
;
1-Allyl-3-methyl-3',5'-diphenylspiro[quinoxaline-
2(1<i>H</i>),2'(3'<i>H</i>)-[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                78.2960(10)
_cell_angle_beta                 81.2770(10)
_cell_angle_gamma                89.8260(10)
_cell_formula_units_Z            2
_cell_length_a                   7.92010(10)
_cell_length_b                   10.07130(10)
_cell_length_c                   13.6642(2)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      2.3
_cell_volume                     1054.50(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       '\f and \w'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38334
_diffrn_reflns_theta_full        33.93
_diffrn_reflns_theta_max         33.93
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         8514
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0836P)^2^+0.1531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                5771
_reflns_number_total             8514
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2073.cif
_cod_data_source_block           I
_cod_database_code               2228497
_cod_database_fobs_code          2228497