Methyl <i>trans</i>-(±)-1-oxo-2-phenethyl-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylate
Akkurt, Mehmet; Karaca, Selvi; Bogdanov, Milen G.; Kandinska, Meglena I.; Büyükgüngör, Orhan; Acta Crystallographica Section E 65 (2009) o1287–o1288; doi:10.1107/S1600536809017383

data_2222081
_publ_section_title
;Methyl
 <i>trans</i>-(+-)-1-oxo-2-phenethyl-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylate
;
_journal_coeditor_code           IS2413
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1287
_journal_page_last               o1288
_journal_paper_doi               10.1107/S1600536809017383
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C23 H21 N O3 S'
_chemical_formula_moiety         'C23 H21 N O3 S'
_chemical_formula_sum            'C23 H21 N O3 S'
_chemical_formula_weight         391.48
_chemical_name_systematic
;
Methyl
<i>trans</i>-(+-)-1-oxo-2-phenethyl-3-(thiophen-2-yl)-1,2,3,4-
tetrahydroisoquinoline-4-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.472(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8841(3)
_cell_length_b                   30.7095(13)
_cell_length_c                   7.5757(3)
_cell_measurement_reflns_used    17858
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      1.33
_cell_volume                     1991.95(14)
_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    'SIR-97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13399
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3986
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0696P)^2^+0.3150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                3154
_reflns_number_total             3986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2413.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222081
_cod_database_fobs_code          2222081