5-Nitro-1-(2-piperidinoethyl)-1<i>H</i>-benzimidazole
Mehmet Akkurt; Sema Öztürk Yıldırım; Hasan Küçükbay; Nihat Şireci; Hoong-Kun Fun; Acta Crystallographica Section E 62 (2006) o922–o924; doi:10.1107/S1600536806003758

data_2208343
_publ_section_title
;
 5-Nitro-1-(2-piperidinoethyl)-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           HG6295
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o922
_journal_page_last               o924
_journal_paper_doi               10.1107/S1600536806003758
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H18 N4 O2'
_chemical_formula_moiety         'C14 H18 N4 O2'
_chemical_formula_sum            'C14 H18 N4 O2'
_chemical_formula_weight         274.32
_chemical_name_systematic
;
5-Nitro-1-(2-piperidinoethyl)-1H-benzimidazole
;
_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
_cell_angle_alpha                104.109(3)
_cell_angle_beta                 103.953(2)
_cell_angle_gamma                102.546(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3202(2)
_cell_length_b                   10.1321(4)
_cell_length_c                   12.4362(5)
_cell_measurement_reflns_used    2162
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      3.20
_cell_volume                     716.61(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9940
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.758
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0723
_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^)+(0.1044P)^2^+0.199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2185
_reflns_number_gt                2158
_reflns_number_total             3272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6295.cif
_cod_data_source_block           I
_cod_database_code               2208343