4-{2-[3-(2-Ammonioacetamido)propanamido]ethyl}-1<i>H</i>-imidazol-3-ium dichloride
Selmeczi, Katalin; Henry, Bernard; Wenger, Emmanuel; Dahaoui, Slimane; Acta Crystallographica Section E 64 (2008) o2476–; doi:10.1107/S1600536808035952

data_2220126
_publ_section_title
;
 4-{2-[3-(2-Ammonioacetamido)propanamido]ethyl}-1<i>H</i>-imidazol-3-ium
 dichloride
;
_journal_coeditor_code           CS2096
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2476
_journal_paper_doi               10.1107/S1600536808035952
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H19 N5 O2 2+, 2Cl -'
_chemical_formula_moiety         'C10 H19 N5 O2 2+, 2(Cl -)'
_chemical_formula_sum            'C10 H19 Cl2 N5 O2'
_chemical_formula_weight         312.20
_chemical_name_common
;
Glycyl-\b-Alanyl-Histamine dihydrochloride
;
_chemical_name_systematic
;
4-{2-[3-(2-Ammonioacetamido)propanamido]ethyl}-1<i>H</i>-imidazol-3-ium
dichloride
;
_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
_cell_angle_alpha                81.702(11)
_cell_angle_beta                 77.863(11)
_cell_angle_gamma                69.543(12)
_cell_formula_units_Z            2
_cell_length_a                   7.2923(10)
_cell_length_b                   8.2215(11)
_cell_length_c                   13.0767(15)
_cell_measurement_reflns_used    12727
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.65
_cell_volume                     715.98(17)
_computing_cell_refinement       'CrysalisRED (Oxford Diffraction, 2003)'
_computing_data_collection       'CryslisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysalisRED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-Saphire2 CCD'
_diffrn_measurement_method       '\w 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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.1200
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12727
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSORB; DeTitta, 1985)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0489P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                1798
_reflns_number_total             3307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs2096.cif
_cod_data_source_block           I
_cod_original_cell_volume        715.98(16)
_cod_database_code               2220126
_cod_database_fobs_code          2220126