Comparison of the structure of (<i>E</i>)-2-(2-benzylidenehydrazinylidene)quinoxaline with those of its chloro- and bromobenzylidene analogues
Gomes, Ligia Rebelo; Low, John Nicolson; Rodrigues, Ana S. M. C.; Wardell, James L.; de Souza, Marcus V. N.; Noguiera, Thais C. M.; Pinheiro, Alessandra C.; Acta Crystallographica Section C 69 (2013) 920–926; doi:10.1107/S0108270113015370

data_2019090
_publ_section_title
;
 Comparison of the structure of
 (<i>E</i>)-2-(2-benzylidenehydrazinylidene)quinoxaline with those of its
 chloro- and bromobenzylidene analogues
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              920
_journal_page_last               926
_journal_paper_doi               10.1107/S0108270113015370
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'C15 H11 Cl N4'
_chemical_formula_sum            'C15 H11 Cl N4'
_chemical_formula_weight         282.73
_chemical_name_systematic
;
(<i>E</i>)-2-(2-(2-chlorobenzylidene)hydrazinyl)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                77.957(6)
_cell_angle_beta                 77.357(6)
_cell_angle_gamma                75.560(5)
_cell_formula_units_Z            2
_cell_length_a                   6.6870(7)
_cell_length_b                   7.2591(8)
_cell_length_c                   13.8150(16)
_cell_measurement_reflns_used    7742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     625.19(12)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_molecular_graphics    'MERCURY  (Macrae, 2006)'
_computing_publication_material
;
Oscail (McArdle et al., 2004),
SHELXL-97 (Sheldrick, 2008),
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
Oscail (McArdle et al., 2004),
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2854
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.1076
_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^)+(0.0000P)^2^+7.6397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3071
_refine_ls_wR_factor_ref         0.3089
_reflns_number_gt                2639
_reflns_number_total             2854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sk3488.cif
_cod_data_source_block           2a
_cod_database_code               2019090
_cod_database_fobs_code          2019090