1<i>H</i>-Benzotriazol-1-yl 4-{(<i>E</i>)-[4-(dimethylamino)phenyl]diazenyl}benzoate
El-Ghayoury, Abdelkrim; Zorina, Leokadiya; Khouili, Mostafa; Acta Crystallographica Section E 69 (2013) o262–; doi:10.1107/S1600536813000846

data_2237442
_publ_section_title
;
 1<i>H</i>-Benzotriazol-1-yl
 4-{(<i>E</i>)-[4-(dimethylamino)phenyl]diazenyl}benzoate
;
_journal_coeditor_code           ZQ2193
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o262
_journal_paper_doi               10.1107/S1600536813000846
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H18 N6 O2'
_chemical_formula_moiety         'C21 H18 N6 O2'
_chemical_formula_structural     'C21 H18 N6 O2'
_chemical_formula_sum            'C21 H18 N6 O2'
_chemical_formula_weight         386.41
_chemical_name_systematic
;
1<i>H</i>-Benzotriazol-1-yl
4-{(<i>E</i>)-[4-(dimethylamino)phenyl]diazenyl}benzoate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.64(3)
_cell_angle_beta                 103.61(2)
_cell_angle_gamma                92.440(17)
_cell_formula_units_Z            2
_cell_length_a                   6.6362(8)
_cell_length_b                   11.384(3)
_cell_length_c                   13.022(3)
_cell_measurement_reflns_used    4814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.69
_cell_volume                     939.2(4)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'combined \w- and \f-scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18381
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.3933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                2107
_reflns_number_total             4288
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2193.cif
_cod_data_source_block           I
_cod_original_cell_volume        939.2(3)
_cod_database_code               2237442
_cod_database_fobs_code          2237442