3,4-Dimethoxy-<i>N</i>-((<i>E</i>)-4-{[1-(prop-2-en-1-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}benzylidene)aniline
Akkurt, Mehmet; Jarrahpour, Aliasghar; Sharghi, Hashem; Chermahini, Mehdi Mohammadi; Shiri, Pezhman; Büyükgüngör, Orhan; Acta Crystallographica Section E 68 (2012) o2127–; doi:10.1107/S1600536812026761

data_2235431
_publ_section_title
;
 3,4-Dimethoxy-<i>N</i>-((<i>E</i>)-4-{[1-(prop-2-en-1-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}benzylidene)aniline
;
_journal_coeditor_code           GK2500
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2127
_journal_paper_doi               10.1107/S1600536812026761
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H22 N4 O3'
_chemical_formula_moiety         'C21 H22 N4 O3'
_chemical_formula_sum            'C21 H22 N4 O3'
_chemical_formula_weight         378.43
_chemical_name_systematic
;
3,4-Dimethoxy-<i>N</i>-((<i>E</i>)-4-{[1-(prop-2-en-1-yl)-1<i>H</i>-1,2,3-
triazol-4-yl]methoxy}benzylidene)aniline
;
_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
_cell_angle_alpha                85.803(6)
_cell_angle_beta                 80.497(6)
_cell_angle_gamma                80.434(5)
_cell_formula_units_Z            2
_cell_length_a                   5.8144(4)
_cell_length_b                   11.9677(8)
_cell_length_c                   14.1019(10)
_cell_measurement_reflns_used    16791
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.21
_cell_volume                     953.30(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15258
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0603P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                2795
_reflns_number_total             3919
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2500.cif
_cod_data_source_block           I
_cod_database_code               2235431
_cod_database_fobs_code          2235431