<i>trans</i>-<i>rac</i>-[1-Oxo-2-phenethyl-3-(2-thienyl)-1,2,3,4-tetrahydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate
Akkurt, Mehmet; Öztürk Yıldırım, Sema; Bogdanov, Milen G.; Kandinska, Meglena I.; Büyükgüngör, Orhan; Acta Crystallographica Section E 64 (2008) o1955–o1956; doi:10.1107/S1600536808029309

data_2219596
_publ_section_title
;<i>trans</i>-<i>rac</i>-[1-Oxo-2-phenethyl-3-(2-thienyl)-1,2,3,4-tetrahydroisoquinolin-4-yl]methyl
 4-methylbenzenesulfonate
;
_journal_coeditor_code           HB2793
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1955
_journal_page_last               o1956
_journal_paper_doi               10.1107/S1600536808029309
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C29 H27 N O4 S2'
_chemical_formula_moiety         'C29 H27 N O4 S2'
_chemical_formula_sum            'C29 H27 N O4 S2'
_chemical_formula_weight         517.66
_chemical_name_systematic
;
<i>trans</i>-<i>rac</i>-[1-Oxo-2-phenethyl-3-(2-thienyl)-1,2,3,4-\
tetrahydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.021(4)
_cell_angle_beta                 87.396(4)
_cell_angle_gamma                78.330(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2529(3)
_cell_length_b                   8.6727(4)
_cell_length_c                   20.9899(10)
_cell_measurement_reflns_used    39940
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.95
_cell_volume                     1289.24(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24485
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.78
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.48
_refine_diff_density_max         2.043
_refine_diff_density_min         -1.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.360
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0905
_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^)+(0.2000P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2919
_refine_ls_wR_factor_ref         0.3065
_reflns_number_gt                4537
_reflns_number_total             5417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2793.cif
_cod_data_source_block           I
_cod_database_code               2219596
_cod_database_fobs_code          2219596