10-Ethyl-3-(4-methoxyphenyl)-1,2,4-triazolo[4',3':2,3]-1,2,4-triazino[5,6-<i>b</i>]indole
Shaban, Mohammed A. E.; Morgaan, Ali, E. A.; Chun, Hyungphil; Bernal, Ivan; Acta Crystallographica Section C 56 (2000) e472–e473; doi:10.1107/S010827010001194X

data_2011467
_publ_section_title
10-Ethyl-3-(4-methoxyphenyl)-1,2,4-triazolo[4',3':2,3]-1,2,4-triazino[5,6-<i>b</i>]indole
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e472
_journal_page_last               e473
_journal_paper_doi               10.1107/S010827010001194X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C19 H16 N6 O'
_chemical_formula_sum            'C19 H16 N6 O'
_chemical_formula_weight         344.38
_chemical_name_systematic
;10-Ethyl-3-(4-methoxyphenyl)-1,2,4-triazolo[4'3':2,3]1,2,4-
triazino[5,6-b]indole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.55(4)
_cell_angle_beta                 114.67(4)
_cell_angle_gamma                91.03(3)
_cell_formula_units_Z            2
_cell_length_a                   9.420(3)
_cell_length_b                   9.805(4)
_cell_length_c                   11.228(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.45
_cell_measurement_theta_min      2.97
_cell_volume                     833.9(8)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX DATRD2 (Le Page & Gabe, 1979)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2935
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_diffrn_standards_decay_%        1.27
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .091
_exptl_absorpt_correction_T_max  .996
_exptl_absorpt_correction_T_min  .777
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(NRCVAX ABSORP; Gabe et al., 1989)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .31
_exptl_crystal_size_min          .07
_refine_diff_density_max         .191
_refine_diff_density_min         -.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .831
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2935
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.223
_refine_ls_R_factor_all          .208
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_refine_ls_shift/su_max          .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0706P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .145
_refine_ls_wR_factor_ref         .115
_reflns_number_gt                1005
_reflns_number_total             2935
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0026.cif
_cod_data_source_block           I
_cod_original_cell_volume        834.0(8)
_cod_database_code               2011467