Crystal structure of {(<i>E</i>)-4-[(1-allyl-1<i>H</i>-1,2,3-triazol-4-yl)methoxy]benzylidene}[2-(morpholin-4-yl)ethyl]amine
Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Jarrahpour, Aliasghar; Chermahini, Mehdi Mohammadi; Shiri, Pezhman; Büyükgüngör, Orhan; Acta Crystallographica Section E 70 (2014) o933–o934; doi:10.1107/S1600536814016754

data_2240708
_publ_section_title
;
 Crystal structure of
 {(<i>E</i>)-4-[(1-allyl-1<i>H</i>-1,2,3-triazol-4-yl)methoxy]benzylidene}[2-(morpholin-4-yl)ethyl]amine
;
_journal_coeditor_code           SU2753
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o933
_journal_page_last               o934
_journal_paper_doi               10.1107/S1600536814016754
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C19 H25 N5 O2'
_chemical_formula_moiety         'C19 H25 N5 O2'
_chemical_formula_sum            'C19 H25 N5 O2'
_chemical_formula_weight         355.44
_chemical_name_systematic
{(<i>E</i>)-4-[(1-Allyl-1<i>H</i>-1,2,3-triazol-4-yl)methoxy]benzylidene}[2-(morpholin-4-yl)ethyl]amine
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 93.051(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3034(10)
_cell_length_b                   5.2531(3)
_cell_length_c                   16.5878(8)
_cell_measurement_reflns_used    15061
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.49
_cell_volume                     1940.70(17)
_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 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1909
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25155
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.427
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                1769
_reflns_number_total             3610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2753sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1940.71(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240708
_cod_database_fobs_code          2240708