Methyl 2-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)acetate
Zama, Sana; Bouraiou, Abdelmalek; Bouacida, Sofiane; Roisnel, Thierry; Belfaitah, Ali; Acta Crystallographica Section E 69 (2013) o837–o838; doi:10.1107/S1600536813011914

data_2238101
_publ_section_title
;
 Methyl 2-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)acetate
;
_journal_coeditor_code           YK2093
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o837
_journal_page_last               o838
_journal_paper_doi               10.1107/S1600536813011914
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C7 H9 N3 O4'
_chemical_formula_moiety         'C7 H9 N3 O4'
_chemical_formula_sum            'C7 H9 N3 O4'
_chemical_formula_weight         199.17
_chemical_name_systematic
;
Methyl 2-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)acetate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.204(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6619(2)
_cell_length_b                   17.3256(7)
_cell_length_c                   11.1490(4)
_cell_measurement_reflns_used    3719
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.75
_cell_volume                     876.70(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and CRYSCAL (local program)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7665
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.2051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                1753
_reflns_number_total             1991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yk2093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238101
_cod_database_fobs_code          2238101