3-[1-(4-Isobutylphenyl)ethyl]-6-(4-methylphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
Fun, Hoong-Kun; Jebas, Samuel Robinson; Razak, Ibrahim Abdul; Sujith, K. V.; Patil, P. S.; Kalluraya, B.; Dharmaprakash, S. M.; Acta Crystallographica Section E 64 (2008) o1076–o1077; doi:10.1107/S1600536808013883

data_2218540
_publ_section_title
3-[1-(4-Isobutylphenyl)ethyl]-6-(4-methylphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
_journal_coeditor_code           SJ2495
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1076
_journal_page_last               o1077
_journal_paper_doi               10.1107/S1600536808013883
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H24 N4 S'
_chemical_formula_moiety         'C22 H24 N4 S'
_chemical_formula_sum            'C22 H24 N4 S'
_chemical_formula_weight         376.51
_chemical_name_common
;
3-[1-(4-Isobutylphenyl)ethyl]-6-(4-methylphenyl)-1,2,4-
triazolo[3,4-b][1,3,4]thiadiazole
;
_chemical_name_systematic
;
3-[1-(4-Isobutylphenyl)ethyl]-6-(4-methylphenyl)-1,2,4-
triazolo[3,4-b][1,3,4]thiadiazole
;
_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                97.5390(10)
_cell_angle_beta                 96.7120(10)
_cell_angle_gamma                106.0240(10)
_cell_formula_units_Z            2
_cell_length_a                   7.25450(10)
_cell_length_b                   8.17640(10)
_cell_length_c                   17.6556(3)
_cell_measurement_reflns_used    5597
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.95
_cell_measurement_theta_min      2.63
_cell_volume                     984.90(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15868
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9693
_exptl_absorpt_correction_T_min  0.9224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+0.0947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                4391
_reflns_number_total             5687
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2495.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        984.90(2)
_cod_database_code               2218540
_cod_database_fobs_code          2218540