2-Methyl-4-nitro-1-phenylimidazole and 2-Methyl-1-(<i>p</i>-methylphenyl)-4-nitroimidazole
Kowalski, A.; Acta Crystallographica Section C 51 (1995) 1670–1672; doi:10.1107/S0108270195001831

data_2003734
_publ_section_title
;
 2-Methyl-4-nitro-1-phenylimidazole and
 2-Methyl-1-(<i>p</i>-methylphenyl)-4-nitroimidazole
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1670
_journal_page_last               1672
_journal_paper_doi               10.1107/S0108270195001831
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H11 N3 O2'
_chemical_formula_weight         217.23
_chemical_name_systematic
;
 2-methyl-1-(p-methylphenyl)-4-nitroimidazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.259(2)
_cell_length_b                   7.805(2)
_cell_length_c                   16.774(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      14
_cell_volume                     1051.0(4)
_computing_data_collection       'Kuma KM4 software (1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device
'Kuma KM4 automated four-circle \k-axis diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.1703
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2014
_diffrn_reflns_theta_max         82
_diffrn_reflns_theta_min         5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373(1)
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'irregularly shaped'
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.161
_refine_ls_extinction_coef       0.033(7)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1+0.001\xF~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.266
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.266
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.0959P)^2^ + 0.0352P] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1640
_refine_ls_wR_factor_obs         0.1369
_reflns_number_observed          1044
_reflns_number_total             1856
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1197.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003734