4-(4-Bromobenzylideneamino)-3-{1-[4-(2-methylpropyl)phenyl]ethyl}-1-(morpholinomethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Fun, Hoong-Kun; Jebas, Samuel Robinson; Patil, P. S.; Kalluraya, B.; Muralidharan, A.; Acta Crystallographica Section E 64 (2008) o1570–o1571; doi:10.1107/S160053680802254X

data_2218948
_publ_section_title
4-(4-Bromobenzylideneamino)-3-{1-[4-(2-methylpropyl)phenyl]ethyl}-1-(morpholinomethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
_journal_coeditor_code           CI2634
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1570
_journal_page_last               o1571
_journal_paper_doi               10.1107/S160053680802254X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C26 H32 Br N5 O S'
_chemical_formula_moiety         'C26 H32 Br N5 O S'
_chemical_formula_sum            'C26 H32 Br N5 O S'
_chemical_formula_weight         542.54
_chemical_name_common
;
4-(4-Bromobenzylideneamino)-3-{1-[4-(2-methylpropyl)phenyl]ethyl}-1-
(morpholinomethyl)-1<i>H</i>-1,2,4-triazole-5(4H)-thione
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.1680(10)
_cell_angle_beta                 79.7730(10)
_cell_angle_gamma                78.8160(10)
_cell_formula_units_Z            4
_cell_length_a                   10.13810(10)
_cell_length_b                   17.0356(2)
_cell_length_c                   17.2077(2)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.24
_cell_volume                     2609.55(6)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89536
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  0.6391
_exptl_absorpt_correction_T_min  0.5225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.263
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.842
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         18804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.038P)^2^+1.3091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                13217
_reflns_number_total             18804
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2634.cif
_cod_data_source_block           I
_cod_database_code               2218948
_cod_database_fobs_code          2218948