2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium 4-methylbenzenesulfonate
Thayanithi, V.; Kumar, P. Praveen; Chakkaravarthi, G.; IUCrData 1 (2016) x161125–; doi:10.1107/S2414314616011251

data_1543672
_publ_section_title
;
 2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium
 4-methylbenzenesulfonate
;
_journal_coeditor_code           SU4059
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161125
_journal_paper_doi               10.1107/S2414314616011251
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C4 H8 N3 O +, C7 H7 O3 S -'
_chemical_formula_moiety         'C4 H8 N3 O +, C7 H7 O3 S -'
_chemical_formula_sum            'C11 H15 N3 O4 S'
_chemical_formula_weight         285.32
_chemical_name_systematic
;
2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium
4-methylbenzenesulfonate
;
_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                   7.0564(4)
_cell_length_b                   7.8593(5)
_cell_length_c                   24.1907(18)
_cell_measurement_reflns_used    8207
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     1341.58(15)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f 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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19256
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.89
_diffrn_reflns_theta_min         2.73
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.9319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.352
_refine_ls_abs_structure_details
;
Flack (1983), 1712 Friedal pairs
;
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0598P)^2^+0.2554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                3607
_reflns_number_total             4179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4059sup1.cif
_cod_data_source_block           I
_cod_database_code               1543672
_cod_database_fobs_code          1543672