5-(4-Hexyl-1<i>H</i>-1,2,3-triazol-1-yl)-2,1,3-benzoxadiazole
Key, Jessie A.; Cairo, Christopher W.; Ferguson, Michael J.; Acta Crystallographica Section E 68 (2012) o3128–o3129; doi:10.1107/S1600536812041815

data_2236487
_publ_section_title
;
 5-(4-Hexyl-1<i>H</i>-1,2,3-triazol-1-yl)-2,1,3-benzoxadiazole
;
_journal_coeditor_code           MW2081
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3128
_journal_page_last               o3129
_journal_paper_doi               10.1107/S1600536812041815
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H17 N5 O'
_chemical_formula_moiety         'C14 H17 N5 O'
_chemical_formula_sum            'C14 H17 N5 O'
_chemical_formula_weight         271.33
_chemical_name_systematic
;
5-(4-Hexyl-1<i>H</i>-1,2,3-triazol-1-yl)-2,1,3-benzoxadiazole
;
_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                87.4656(17)
_cell_angle_beta                 86.2519(16)
_cell_angle_gamma                85.6240(17)
_cell_formula_units_Z            2
_cell_length_a                   5.3604(8)
_cell_length_b                   7.8585(11)
_cell_length_c                   16.357(2)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.50
_cell_volume                     685.02(16)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\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  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.9154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_size_max          1.02
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
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_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3120
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          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^)+(0.0495P)^2^+0.1216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                2568
_reflns_number_total             3120
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2081.cif
_cod_data_source_block           I
_cod_original_cell_volume        685.04(17)
_cod_database_code               2236487
_cod_database_fobs_code          2236487