Ethyl 2-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)acetate
Wang, Hong-Yong; Zou, Pei; Xie, Min-Hao; He, Yong-Jun; Wu, Jun; Acta Crystallographica Section E 66 (2010) o2606–; doi:10.1107/S1600536810037098

data_2227921
_publ_section_title
;
 Ethyl 2-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)acetate
;
_journal_coeditor_code           PV2327
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2606
_journal_paper_doi               10.1107/S1600536810037098
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H11 N3 O4'
_chemical_formula_moiety         'C8 H11 N3 O4'
_chemical_formula_sum            'C8 H11 N3 O4'
_chemical_formula_weight         213.20
_chemical_name_systematic
;
Ethyl 2-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)acetate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.416(3)
_cell_length_b                   10.290(6)
_cell_length_c                   20.769(12)
_cell_measurement_reflns_used    2529
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.55
_cell_volume                     943.8(10)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku, 2004)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku, 2004)'
_computing_data_reduction        '<i>RAPID-AUTO</i> (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku SPIDER'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7883
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.18
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_refine_diff_density_min         -0.197
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.16P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0815
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_reflns_number_total             1306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2327.cif
_cod_data_source_block           I
_cod_original_cell_volume        943.7(10)
_cod_database_code               2227921
_cod_database_fobs_code          2227921