1-Methoxyethyl-5-nitrobenzimidazole
Mehmet Akkurt; Sema Öztürk Yıldırım; Ersin Orhan; Hasan Küçükbay; Orhan Büyükgüngör; Acta Crystallographica Section E 61 (2005) o2804–o2805; doi:10.1107/S1600536805024591

data_2206720
_publ_section_title
;
 1-Methoxyethyl-5-nitrobenzimidazole
;
_journal_coeditor_code           HK6034
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2804
_journal_page_last               o2805
_journal_paper_doi               10.1107/S1600536805024591
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H11 N3 O3'
_chemical_formula_moiety         'C10 H11 N3 O3'
_chemical_formula_sum            'C10 H11 N3 O3'
_chemical_formula_weight         221.22
_chemical_name_systematic
;
1-Methoxyethyl-5-nitrobenzimidazole
;
_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                97.350(12)
_cell_angle_beta                 94.854(12)
_cell_angle_gamma                101.266(12)
_cell_formula_units_Z            2
_cell_length_a                   4.7940(7)
_cell_length_b                   8.4531(13)
_cell_length_c                   13.411(2)
_cell_measurement_reflns_used    7061
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.72
_cell_volume                     525.25(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_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      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8616
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0607P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                1327
_reflns_number_total             2443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6034.cif
_cod_data_source_block           I
_cod_database_code               2206720