(3<i>RS</i>,4<i>RS</i>)-3-(2-Furyl)-2-phenethyl-4-(pyrrolidin-1-ylcarbonyl)-3,4-dihydroisoquinolin-1(2<i>H</i>)-one
Rosica Petrova; Boris Shivachev; Krasimir Kosev; Malinka Stoyanova; Silvia Angelova; Acta Crystallographica Section E 61 (2005) o2248–o2250; doi:10.1107/S1600536805019239

data_2206258
_publ_section_title
(3<i>RS</i>,4<i>RS</i>)-3-(2-Furyl)-2-phenethyl-4-(pyrrolidin-1-ylcarbonyl)-3,4-dihydroisoquinolin-1(2<i>H</i>)-one
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2248
_journal_page_last               o2250
_journal_paper_doi               10.1107/S1600536805019239
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C26 H26 N2 O3'
_chemical_formula_moiety         'C26 H26 N2 O3'
_chemical_formula_sum            'C26 H26 N2 O3'
_chemical_formula_weight         414.49
_chemical_melting_point          413
_chemical_name_common
;
(3RS,4RS)-3-(2-Furyl)-2-phenetyl-4-(pyrrolidin-1-ylcarbonyl)-3,4-
dihydroisoquinolin-1(2H)-one
;
_chemical_name_systematic
;
(3RS,4RS)-3-(2-Furyl)-2-phenetyl-4-(pyrrolidin-1-ylcarbonyl)-3,4-
dihydroisoquinolin-1(2H)-one
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9675(15)
_cell_length_b                   11.066(2)
_cell_length_c                   32.7891(14)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      17.30
_cell_measurement_theta_min      16.11
_cell_volume                     4342.3(10)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997) MERCURY (Version 1.3; Bruno et al.,
 2002)
;
_computing_publication_material  'WinGX  (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            8655
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.183
_refine_ls_abs_structure_details 'see text'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         4339
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0463P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                2189
_reflns_number_total             4339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6537.cif
_cod_data_source_block           I
_cod_database_code               2206258
_cod_database_fobs_code          2206258