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_2003733
_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            'C10 H9 N3 O2'
_chemical_formula_weight         203.20
_chemical_name_systematic
;
 2-methyl-1-phenyl-4-nitroimidazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.94(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.234(4)
_cell_length_b                   7.678(5)
_cell_length_c                   15.345(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      18
_cell_volume                     955.6(9)
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2424
_diffrn_reflns_theta_max         82
_diffrn_reflns_theta_min         5
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412(1)
_exptl_crystal_density_meas      1.44
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'irregularly shaped'
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.085
_refine_diff_density_min         -0.083
_refine_ls_extinction_coef       0.026(11)
_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   1.069
_refine_ls_goodness_of_fit_obs   1.188
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.269
_refine_ls_restrained_S_obs      1.188
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_obs          0.0364
_refine_ls_shift/esd_max         0.028
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.0564P)^2^ + 0.0697P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1214
_refine_ls_wR_factor_obs         0.1021
_reflns_number_observed          1157
_reflns_number_total             1723
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ab1197.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003733