X-ray Structure Investigations of Potential β-Blockers. II. 6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
; Acta Crystallographica C 52 (1996) 1038–1040; doi:10.1107/S0108270195013606

data_2004788
_publ_section_title
;
X-ray Structure Investigations of Potential \b-Blockers.
II. 6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1038
_journal_page_last               1040
_journal_paper_doi               10.1107/S0108270195013606
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C17 H19 N1 O2'
_chemical_formula_moiety         'C17 H19 N1 O2'
_chemical_formula_structural     'C17 H19 N1 O2'
_chemical_formula_sum            'C17 H19 N O2'
_chemical_formula_weight         269.33
_chemical_name_systematic
;
2-phenyl-4,5-dimethoxy-2,7,8,9-tetrahydroisoquinolinium
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.110(1)
_cell_length_b                   14.106(1)
_cell_length_c                   16.6090(9)
_cell_measurement_radiation      CuK\a~1~
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      20
_cell_measurement_wavelength     1.540598
_cell_volume                     1431.5(3)
_computing_cell_refinement       'Kuma KM-4 Software'
_computing_data_collection       'Kuma KM-4 Software (Kuma, 1992)'
_computing_data_reduction        'Kuma KM-4 Software'
_computing_molecular_graphics    'ORTEX3.1a (McArdle, 1995)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       KM-4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3339
_diffrn_reflns_theta_max         79.81
_diffrn_reflns_theta_min         4.11
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2498
_exptl_crystal_density_meas      1.244
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.17
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.00(39)'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.276
_refine_ls_goodness_of_fit_obs   1.275
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.334
_refine_ls_restrained_S_obs      1.275
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         0.022
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0240P)^2^ + 0.6343P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1221
_refine_ls_wR_factor_obs         0.1055
_reflns_number_observed          2427
_reflns_number_total             2955
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1134.cif
_cod_data_source_block           Y
_cod_original_formula_sum        'C17 H19 N1 O2'
_cod_database_code               2004788