Rizatriptan benzoate, a drug for the treatment of migraine headache
Krishnan Ravikumar; Balasubramanian Sridhar; Harihara Krishnan; Acta Crystallographica Section E 63 (2007) o1958–o1960; doi:10.1107/S1600536807013323

data_2212802
_publ_section_title
;
 Rizatriptan benzoate, a drug for the treatment of migraine headache
;
_journal_coeditor_code           BT2302
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1958
_journal_page_last               o1960
_journal_paper_doi               10.1107/S1600536807013323
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H20 N5 +, C7 H5 O2 -'
_chemical_formula_moiety         'C15 H20 N5 +, C7 H5 O2 -'
_chemical_formula_sum            'C22 H25 N5 O2'
_chemical_formula_weight         391.47
_chemical_name_common
;
Rizatriptan benzoate
;
_chemical_name_systematic
;
N,N-dimethyl-3-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanaminium
benzoate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
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_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.7405(6)
_cell_length_b                   21.3242(15)
_cell_length_c                   22.2434(16)
_cell_measurement_reflns_used    7359
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.55
_cell_measurement_theta_min      2.68
_cell_volume                     4145.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'PLATON (Spek, 2003) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
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_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
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_refine_diff_density_min         -0.157
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_refine_ls_number_reflns         3656
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0595P)^2^+1.1036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1280
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2302.cif
_cod_data_source_block           I
_cod_database_code               2212802
_cod_database_fobs_code          2212802