2-Isopropyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline-1-thione
Hosomi, Hiroyuki; Ohba, Shigeru; Aoyama, Hiromu; Acta Crystallographica Section C 56 (2000) e155–e155; doi:10.1107/S0108270100004054

data_2010869
_publ_section_title
;
 2-Isopropyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline-1-thione
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e155
_journal_page_last               e155
_journal_paper_doi               10.1107/S0108270100004054
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C19 H21 N1 S1'
_chemical_formula_sum            'C19 H21 N S'
_chemical_formula_weight         295.44
_chemical_name_systematic
;
2-Isopropyl-4-methyl-4-phenyl-3,4-dihydro-2H-isoquinoline-1-thione
;
_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                   11.1660(10)
_cell_length_b                   13.4230(10)
_cell_length_c                   10.8780(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      14.0
_cell_volume                     1630.4(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .006
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3090
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .192
_exptl_absorpt_correction_T_max  .947
_exptl_absorpt_correction_T_min  .928
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         .15
_refine_diff_density_min         -.27
_refine_ls_abs_structure_details 'Flack (1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   .10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2684
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0601P)^2^+0.1846P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .124
_reflns_number_gt                1963
_reflns_number_total             2684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0254.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C19 H21 N1 S1'
_cod_database_code               2010869
_cod_database_fobs_code          2010869