Two tautomers in one crystal: 4(5)-nitro-5(4)-methoxyimidazole
Kubicki, Maciej; Acta Crystallographica Section B 60 (2004) 191–196; doi:10.1107/S0108768104003179

data_2102478
_publ_section_title
;
 Two tautomers in one crystal: 4(5)-nitro-5(4)-methoxyimidazole
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              191
_journal_page_last               196
_journal_paper_doi               10.1107/S0108768104003179
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C4 H5 N3 O3'
_chemical_formula_sum            'C4 H5 N3 O3'
_chemical_formula_weight         143.11
_chemical_name_systematic
;
4(5)-nitro-5(4)-methoxy-1H-imidazole
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.920(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.5542(6)
_cell_length_b                   11.3112(9)
_cell_length_c                   13.4773(10)
_cell_measurement_reflns_used    4048
_cell_measurement_temperature    90.0(10)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      4
_cell_volume                     1145.45(15)
_computing_cell_refinement       'CrysAlisCCD v.169'
_computing_data_collection       'CrysAlisCCD v.169'
_computing_data_reduction        'CrysAlisRed v.169'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'KUMA KM4CCD four-circle diffractometer'
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7556
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.87
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.263
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.120
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                1876
_reflns_number_total             2380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bk5004.cif
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               2102478