Absolute Configuration of (+)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline Hydrochloride
Nakahara, Hideaki; Takeuchi, Makoto; Naito, Ryo; Kurihara, Hiroyuki; Nagano, Noriaki; Isomura, Yasuo; Mase, Toshiyasu; Acta Crystallographica Section C 54 (1998) 651–653; doi:10.1107/S0108270197018581

data_2007259
_publ_section_title
;
 Absolute Configuration of (+)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline
 Hydrochloride
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              651
_journal_page_last               653
_journal_paper_doi               10.1107/S0108270197018581
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C15 H16 N 1+, Cl 1-'
_chemical_formula_structural     'C15 H16 N 1+, Cl 1-'
_chemical_formula_sum            'C15 H16 Cl N'
_chemical_formula_weight         245.751
_chemical_name_common
' 1-phenyl-1,2,3,4-tetrahydroisoquinolinine monohydrochloride '
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.02(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.264(3)
_cell_length_b                   10.084(4)
_cell_length_c                   24.758(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      22.5
_cell_volume                     1312.4(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
;
Rigaku/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1995)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5824
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.0
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        3.95
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.37
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             520.0
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details
;
determined by  R-factor ratio test (Hamilton, 1964) and the comparison
between |F~o~(+)|-|F~o~(-)| and |F~c~(+)|-|F~c~(-)|.
;
_refine_ls_extinction_coef       0.03(2)
_refine_ls_extinction_method     'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.160
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2627
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .059
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00286|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .077
_reflns_number_observed          2627
_reflns_number_total             2636
_reflns_observed_criterion       I>0
_cod_data_source_file            oa1027.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.00286|F~o~|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.00286|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1312.4(8)
_cod_original_sg_symbol_Hall     'P 2y1 '
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C15 H16 Cl N '
_cod_database_code               2007259