Dimethyl (2<i>E</i>)-2-(4-nitro-1<i>H</i>-imidazol-1-yl)but-2-enedioate
Pérez-Mayoral, E.; Soriano, E.; Pacheco-Torres, J.; Ballesteros, P.; Acta Crystallographica Section E 63 (2007) o1790–o1791; doi:10.1107/S160053680701121X

data_2212831
_publ_section_title
;
 Dimethyl
 (2<i>E</i>)-2-(4-nitro-1<i>H</i>-imidazol-1-yl)but-2-enedioate
;
_journal_coeditor_code           CV2200
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1790
_journal_page_last               o1791
_journal_paper_doi               10.1107/S160053680701121X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H9 N3 O6'
_chemical_formula_moiety         'C9 H9 N3 O6'
_chemical_formula_sum            'C9 H9 N3 O6'
_chemical_formula_weight         255.19
_chemical_name_systematic
;
Dimethyl (2E)-2-(4-nitro-1H-imidazol-1-yl)but-2-enedioate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.9310(10)
_cell_angle_beta                 96.3300(10)
_cell_angle_gamma                100.0340(10)
_cell_formula_units_Z            2
_cell_length_a                   4.77040(10)
_cell_length_b                   10.50200(10)
_cell_length_c                   11.28730(10)
_cell_measurement_reflns_used    3781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.217
_cell_measurement_theta_min      4.108
_cell_volume                     530.829(14)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus-NT
_computing_molecular_graphics    'SHELXTL-NT  (Bruker, 2000)'
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4928
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         4.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.201
_refine_ls_extinction_coef       0.0046(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0282
_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^)+(0.051P)^2^+0.1508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                1752
_reflns_number_total             1846
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2200.cif
_cod_data_source_block           I
_cod_original_cell_volume        530.828(13)
_cod_database_code               2212831
_cod_database_fobs_code          2212831