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_2005068
_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            'C12 H11 N3 O3'
_chemical_formula_weight         245.24
_chemical_name_systematic
;
 1-(p-acetyl-phenyl)-2-methyl-4-nitro-imidazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.46(2)
_cell_angle_beta                 105.24(2)
_cell_angle_gamma                110.59(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4930(10)
_cell_length_b                   8.217(2)
_cell_length_c                   10.332(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      16
_cell_volume                     571.0(2)
_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    0.0216
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2517
_diffrn_reflns_theta_max         81.53
_diffrn_reflns_theta_min         4.46
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      1.4
_exptl_crystal_density_method    flotation
_exptl_crystal_description       irregular
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.108
_refine_diff_density_min         -0.115
_refine_ls_extinction_coef       0.022(4)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.855
_refine_ls_goodness_of_fit_obs   0.738
_refine_ls_hydrogen_treatment    'H atoms refined as rigid groups'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.392
_refine_ls_restrained_S_obs      0.738
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_obs          0.0424
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1134P)^2^ + 0.4209P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2912
_refine_ls_wR_factor_obs         0.1147
_reflns_number_observed          1282
_reflns_number_total             2344
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1279.cif
_cod_data_source_block           II
_cod_database_code               2005068