Almotriptan, an antimigraine agent, and its malate salt
K. Ravikumar; B. Sridhar; Harihara Krishnan; A. N. Singh; Acta Crystallographica Section C 64 (2008) o15–o17; doi:10.1107/S0108270107060507

data_2016376
_publ_section_title
;
 Almotriptan, an antimigraine agent, and its malate salt
;
_journal_coeditor_code           DN3071
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o15
_journal_page_last               o17
_journal_paper_doi               10.1107/S0108270107060507
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H26 N3 O2 S +, C4 H5 O5 -'
_chemical_formula_moiety         'C17 H26 N3 O2 S +, C4 H5 O5 -'
_chemical_formula_sum            'C21 H31 N3 O7 S'
_chemical_formula_weight         469.55
_chemical_name_common            'Almotriptan Malate'
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1<i>H</i>-
indol-3-yl]-ethanaminium malate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.081(2)
_cell_angle_beta                 101.121(2)
_cell_angle_gamma                92.681(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5542(7)
_cell_length_b                   9.3561(9)
_cell_length_c                   17.3608(17)
_cell_measurement_reflns_used    8093
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.28
_cell_volume                     1162.13(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
SHELXTL/PC (Sheldrick, 1990) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11188
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0713P)^2^+0.5979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                3743
_reflns_number_total             4062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3071.cif
_cod_data_source_block           II
_cod_database_code               2016376
_cod_database_fobs_code          2016376