1-(<i>p</i>-Methoxyphenyl)-2-methyl-4-nitroimidazole and 1-(<i>p</i>-Acetylphenyl)-2-methyl-4-nitroimidazole
Kowalski, A.; Acta Crystallographica Section C 52 (1996) 1784–1787; doi:10.1107/S0108270196001722

data_2005067
_publ_section_title
;
 1-(<i>p</i>-Methoxyphenyl)-2-methyl-4-nitroimidazole and
 1-(<i>p</i>-Acetylphenyl)-2-methyl-4-nitroimidazole
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1784
_journal_page_last               1787
_journal_paper_doi               10.1107/S0108270196001722
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C11 H11 N3 O3'
_chemical_formula_weight         233.23
_chemical_name_systematic
;
1-(p-pethoxy-phenyl)-2-methyl-4-nitro-imidazole
;
_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.
_cell_angle_beta                 90.83(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.299(2)
_cell_length_b                   8.046(2)
_cell_length_c                   11.563(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      16
_cell_volume                     1144.1(4)
_computing_data_collection       'Kuma KM-4 User's Guide (Kuma, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM-4 automated four-circle \k-axis'
_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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2514
_diffrn_reflns_theta_max         79.92
_diffrn_reflns_theta_min         3.59
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    flotation
_exptl_crystal_description       irregular
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.113
_refine_diff_density_min         -0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.120
_refine_ls_goodness_of_fit_obs   1.251
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.416
_refine_ls_restrained_S_obs      1.251
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         0.630
_refine_ls_shift/esd_mean        0.076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0763P)^2^ + 0.0557P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1628
_refine_ls_wR_factor_obs         0.1270
_reflns_number_observed          1614
_reflns_number_total             2385
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ab1279.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005067