Crystal structure of 1<i>H</i>-imidazol-3-ium 2-(1,3-dioxoisoindolin-2-yl)acetate
Mohamed, Shaaban K.; Akkurt, Mehmet; Potgieter, Herman; Ali, Muizz; Acta Crystallographica Section E 70 (2014) o979–o980; doi:10.1107/S1600536814017619

data_2240737
_publ_section_title
;
 Crystal structure of 1<i>H</i>-imidazol-3-ium
 2-(1,3-dioxoisoindolin-2-yl)acetate
;
_journal_coeditor_code           XU5807
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o979
_journal_page_last               o980
_journal_paper_doi               10.1107/S1600536814017619
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C3 H5 N2 +, C10 H6 N O4 -'
_chemical_formula_moiety         'C3 H5 N2 +, C10 H6 N O4 -'
_chemical_formula_sum            'C13 H11 N3 O4'
_chemical_formula_weight         273.25
_chemical_name_systematic
;
1<i>H</i>-imidazol-3-ium (1,3-dioxoisoindolin-2-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
_cell_angle_alpha                90
_cell_angle_beta                 100.955(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8750(7)
_cell_length_b                   18.0543(15)
_cell_length_c                   7.0942(5)
_cell_measurement_reflns_used    1373
_cell_measurement_temperature    150.02(11)
_cell_measurement_theta_max      27.3530
_cell_measurement_theta_min      3.9580
_cell_volume                     1241.75(16)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.02(11)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device_type
'Agilent SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4781
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.2765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                1993
_reflns_number_total             2756
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5807sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240737
_cod_database_fobs_code          2240737