Rasagiline ethanedisulfonate: an inhibitor for monoamine oxygenase B (MAO~B~)
Brüning, Jürgen; Bats, Jan W.; Schmidt, Martin U.; Acta Crystallographica Section C 64 (2008) o613–o615; doi:10.1107/S0108270108032526

data_2016824
_publ_section_title
;
 Rasagiline ethanedisulfonate: an inhibitor for monoamine oxygenase B
 (MAO~B~)
;
_journal_coeditor_code           DN3098
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o613
_journal_page_last               o615
_journal_paper_doi               10.1107/S0108270108032526
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2C12 H14 N1 + , C2 H4 O6 S2 2-'
_chemical_formula_moiety         '2C12 H14 N1 + , C2 H4 O6 S2 2-'
_chemical_formula_sum            'C26 H32 N2 O6 S2'
_chemical_formula_weight         532.66
_chemical_melting_point          475
_chemical_name_common            'Rasagiline ethanedisulfonate'
_chemical_name_systematic
;
bis[(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-aminium] ethanedisulfonate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 99.033(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.483(3)
_cell_length_b                   5.8363(9)
_cell_length_c                   13.086(2)
_cell_measurement_reflns_used    226
_cell_measurement_temperature    166(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1318.7(4)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'MERCURY (Macrae <i>et al.</i>,  2008)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      166(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10594
_diffrn_reflns_theta_full        28.62
_diffrn_reflns_theta_max         29.88
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         122
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.330
_refine_ls_abs_structure_details 'Flack (1983), with 1487 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(11)
_refine_ls_extinction_coef       0.0045(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0557
_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^)+(0.04P)^2^+1P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                2109
_reflns_number_total             3400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3098.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2016824
_cod_database_fobs_code          2016824