(<i>S</i>)-Methyl 2-[(3<i>R</i>,4<i>R</i>)-2-benzyl-3-(2-furyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamido]-3-(1<i>H</i>-indol-3-yl)propanoate
Baktır, Zeliha; Akkurt, Mehmet; Kandinska, Meglena I.; Bogdanov, Milen G.; Büyükgüngör, Orhan; Acta Crystallographica Section E 65 (2009) o1461–o1462; doi:10.1107/S160053680902025X

data_2222320
_publ_section_title
;(<i>S</i>)-Methyl
 2-[(3<i>R</i>,4<i>R</i>)-2-benzyl-3-(2-furyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamido]-3-(1<i>H</i>-indol-3-yl)propanoate
;
_journal_coeditor_code           HB2987
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1461
_journal_page_last               o1462
_journal_paper_doi               10.1107/S160053680902025X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C33 H29 N3 O5'
_chemical_formula_moiety         'C33 H29 N3 O5'
_chemical_formula_sum            'C33 H29 N3 O5'
_chemical_formula_weight         547.59
_chemical_name_systematic
;(<i>S</i>)-Methyl
 2-[(3<i>R</i>,4<i>R</i>)-2-benzyl-3-(2-furyl)-1-oxo-1,2,3,4-
tetrahydroisoquinoline-4-carboxamido]-3-(1<i>H</i>-indol-3-yl)propanoate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.543(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6866(5)
_cell_length_b                   15.8630(7)
_cell_length_c                   10.5480(6)
_cell_measurement_reflns_used    15289
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      1.99
_cell_volume                     1406.90(13)
_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 (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      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8814
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.104
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001Fc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         3010
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0477P)^2^+0.0571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2613
_reflns_number_total             3010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2987.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2222320
_cod_database_fobs_code          2222320