<small>L</small>-Alanylglycylhistamine dihydrochloride
Selmeczi, Katalin; Gizzi, Patrick; Wenger, Emmanuel; Henry, Bernard; Acta Crystallographica Section E 68 (2012) o1917–o1918; doi:10.1107/S1600536812023562

data_2234997
_publ_section_title
;
 <small>L</small>-Alanylglycylhistamine dihydrochloride
;
_journal_coeditor_code           FY2052
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1917
_journal_page_last               o1918
_journal_paper_doi               10.1107/S1600536812023562
_journal_volume                  68
_journal_year                    2012
_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
;
4-[2-({<i>N</i>-[(2<i>S</i>)-2-ammoniopropanoyl]glycyl}amino)ethyl]-1<i>H</i>-
imidazol-3-ium dichloride
;
_chemical_name_systematic
;
<i>L</i>-Alanylglycylhistamine dihydrochloride
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.337(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5864(3)
_cell_length_b                   7.4083(3)
_cell_length_c                   13.7673(6)
_cell_measurement_reflns_used    1776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.407
_cell_volume                     746.20(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_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      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15818
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.228
_refine_ls_abs_structure_details 'Flack (1983), with 1643 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3574
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.2259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                3459
_reflns_number_total             3574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fy2052.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2234997
_cod_database_fobs_code          2234997