2-[(<i>E</i>)-{[3-(1<i>H</i>-Imidazol-1-yl)propyl]imino}methyl]-4-[(<i>E</i>)-(4-methylphenyl)diazenyl]phenol
Slassi, Siham; Stetsiuk, Oleh; Amine, Amina; Aarjane, Mohammed; El-Ghayoury, Abdelkrim; Zouihri, Hafid; Yamni, Khalid; IUCrData 4 (2019) x190036–; doi:10.1107/S2414314619000361

data_1550460
_publ_section_title
;
 2-[(<i>E</i>)-{[3-(1<i>H</i>-Imidazol-1-yl)propyl]imino}methyl]-4-[(<i>E</i>)-(4-methylphenyl)diazenyl]phenol
;
_journal_coeditor_code           HB4279
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x190036
_journal_paper_doi               10.1107/S2414314619000361
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C20 H21 N5 O'
_chemical_formula_moiety         'C20 H21 N5 O'
_chemical_formula_sum            'C20 H21 N5 O'
_chemical_formula_weight         347.42
_chemical_name_common
2-[(<i>E</i>)-{[3-(1<i>H</i>-Imidazol-1-yl)propyl]imino}methyl]-4-[(<i>E</i>)-(4-methylphenyl)diazenyl]phenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.317(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2410(4)
_cell_length_b                   5.9386(2)
_cell_length_c                   25.2112(9)
_cell_measurement_reflns_used    235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      0.7
_cell_volume                     1832.69(11)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'Agilent SuperNova CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5548
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.542
_diffrn_reflns_theta_min         4.006
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.675
_refine_ls_extinction_coef       0.0012(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014/7 (Sheldrick 2014
;
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+1.9097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2340
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                3037
_reflns_number_total             3487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4279sup1.cif
_cod_data_source_block           I
_cod_database_code               1550460
_cod_database_fobs_code          1550460
_shelx_hkl_checksum              67241
_shelx_res_checksum              62599