Frovatriptan salts of aliphatic carboxylic acids
Ravikumar, Krishnan; Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Hariharakrishnan, Venkatasubramanian; Rao, Bandi Venugopal; Acta Crystallographica Section C 69 (2013) 428–435; doi:10.1107/S0108270113005878

data_2018897
_publ_section_title
;
 Frovatriptan salts of aliphatic carboxylic acids
;
_journal_coeditor_code           CU3026
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              428
_journal_page_last               435
_journal_paper_doi               10.1107/S0108270113005878
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H18 N3 O + , C4 H5 O4 - , H2 O'
_chemical_formula_moiety         'C14 H18 N3 O +, C4 H5 O4 -, H2 O'
_chemical_formula_sum            'C18 H25 N3 O6'
_chemical_formula_weight         379.41
_chemical_name_common            'Frovatriptan succinate monohydrate'
_chemical_name_systematic
'(<i>R</i>)-(+)-6-Carbamoyl-<i>N</i>-methyl-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-3-aminium 3-carboxypropanoate monohydrate'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6206(6)
_cell_length_b                   7.9939(5)
_cell_length_c                   22.3916(13)
_cell_measurement_reflns_used    5616
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.58
_cell_volume                     1898.64(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  '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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22400
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         4828
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0773P)^2^+0.5607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                4283
_reflns_number_total             4828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3026.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2018897