(3<i>R</i>,4<i>S</i>)-2-Isopropyl-3-methyl-4-phenyl-3,4-dihydroisoquinolinium iodide
Ben Ali, Karim; Chiaroni, Angèle; Bohe, Luis; Acta Crystallographica Section E 63 (2007) o3355–o3355; doi:10.1107/S1600536807030565

data_2214614
_publ_section_title
;(3<i>R</i>,4<i>S</i>)-2-Isopropyl-3-methyl-4-phenyl-3,4-dihydroisoquinolinium
 iodide
;
_journal_coeditor_code           DN2204
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3355
_journal_page_last               o3355
_journal_paper_doi               10.1107/S1600536807030565
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H22 N +, I -'
_chemical_formula_moiety         'C19 H22 N +, I -'
_chemical_formula_sum            'C19 H22 I N'
_chemical_formula_weight         391.28
_chemical_melting_point          457
_chemical_name_systematic
;
(3<i>R</i>,4S)-2-Isopropyl-3-methyl-4-phenyl-3,4-dihydroisoquinolinium iodide
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.773(4)
_cell_length_b                   9.773(4)
_cell_length_c                   32.630(12)
_cell_measurement_reflns_used    3639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2699.0(19)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            6545
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         .553
_refine_diff_density_min         -1.013
_refine_ls_abs_structure_details 'Flack (1983), 1602 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3694
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+2.172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                2992
_reflns_number_total             3694
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2204.cif
_cod_data_source_block           I
_cod_database_code               2214614
_cod_database_fobs_code          2214614