2(<i>S</i>)-Amino-3-[1<i>H</i>-imidazol-4(5)-yl]propyl cyclohexylmethyl ether dihydrochloride and 2(<i>S</i>)-amino-3-[1<i>H</i>-imidazol-4(5)-yl]propyl 4-bromobenzyl ether dihydrochloride
Kovalainen, Jari T.; Wegelius, Elina; Christiaans, Johannes A. M.; Huuskonen, Juhani; Gynther, Jukka; Acta Crystallographica Section C 56 (2000) e216–e217; doi:10.1107/S0108270100005291

data_2010969
_publ_section_title
;
 2(<i>S</i>)-Amino-3-[1<i>H</i>-imidazol-4(5)-yl]propyl
 cyclohexylmethyl ether dihydrochloride and
 2(<i>S</i>)-amino-3-[1<i>H</i>-imidazol-4(5)-yl]propyl 4-bromobenzyl
 ether dihydrochloride
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e216
_journal_page_last               e217
_journal_paper_doi               10.1107/S0108270100005291
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H18 Br N3 O 2+, 2Cl 1-'
_chemical_formula_sum            'C13 H18 Br Cl2 N3 O'
_chemical_formula_weight         383.11
_chemical_name_systematic
;
2(S)-amino-3-(1H-imidazol-4(5)-yl)propyl 4-bromobenzyl ether dihydrochloride
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5530(2)
_cell_length_b                   12.9964(6)
_cell_length_c                   17.7800(9)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.93
_cell_volume                     1745.32(13)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997) and WINGX
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1997) and WINGX (Farrugia, 1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0530
_diffrn_reflns_av_sigmaI/netI    .0776
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10776
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  .7768
_exptl_absorpt_correction_T_min  .3497
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, R. H., 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .335
_refine_diff_density_min         -.557
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.005(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc  w = 1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.7817P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .090
_reflns_number_gt                2864
_reflns_number_total             4093
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0202.cif
_cod_data_source_block           II
_cod_database_code               2010969
_cod_database_fobs_code          2010969