<i>tert</i>-Butyl 4-{5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl}piperazine-1-carboxylate
Sreenivasa, Swamy; ManojKumar, Karikere Ekanna; Kempaiah, Arakyathanahalli; Suchetan, Parameshwar Adimoole; Palakshamurthy, Bandrehalli Siddagangaiah; Acta Crystallographica Section E 69 (2013) o761–; doi:10.1107/S1600536813010131

data_2237766
_publ_section_title
;
 <i>tert</i>-Butyl
 4-{5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl}piperazine-1-carboxylate
;
_journal_coeditor_code           BT6899
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o761
_journal_paper_doi               10.1107/S1600536813010131
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H21 F3 N4 O4'
_chemical_formula_moiety         'C18 H21 F3 N4 O4'
_chemical_formula_sum            'C18 H21 F3 N4 O4'
_chemical_formula_weight         414.39
_chemical_melting_point          435
_chemical_name_systematic
;
<i>tert</i>-Butyl
4-{5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl}piperazine-1-carboxylate
;
_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                96.092(16)
_cell_angle_beta                 100.316(14)
_cell_angle_gamma                91.333(14)
_cell_formula_units_Z            2
_cell_length_a                   5.773(2)
_cell_length_b                   11.168(5)
_cell_length_c                   15.991(7)
_cell_measurement_reflns_used    3543
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.8
_cell_volume                     1007.6(7)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 1.20
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       'phi and \w scans'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7493
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 22
_diffrn_standards_interval_time  22
_diffrn_standards_number         3543
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.231
_refine_ls_extinction_coef       0.183(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0623
_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^)+(0.1182P)^2^+0.0138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                2233
_reflns_number_total             3521
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6899.cif
_cod_data_source_block           I
_cod_original_cell_volume        1007.7(8)
_cod_database_code               2237766
_cod_database_fobs_code          2237766