Crystal structure of (S)-benzyl 3-(benzylcarba-moyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate, C25H24N2O3
Samipillai, Marivel; Govender, Thavendran; Kruger, Hendrik G.; Tricia, Naicker; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 425–426; doi:10.1515/ncrs-2016-0299

data_8106557
_publ_section_title
;
 Crystal structure of (S)-benzyl
 3-(benzylcarba-moyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate,
 C25H24N2O3
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              425
_journal_page_last               426
_journal_paper_doi               10.1515/ncrs-2016-0299
_journal_volume                  232
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C25 H24 N2 O3'
_chemical_formula_sum            'C25 H24 N2 O3'
_chemical_formula_weight         400.46
_chemical_name_common            'Hydroisoquinolinium derivative'
_chemical_name_systematic
;
(S)-benzyl 3-(benzylcarbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 98.328(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7404(5)
_cell_length_b                   10.0985(5)
_cell_length_c                   10.7520(5)
_cell_measurement_reflns_used    8282
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.64
_cell_volume                     1046.45(9)
_computing_cell_refinement
'SAINT (Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_collection
'SAINT (Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'ORTEP-3 '
_computing_structure_refinement  'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14817
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.491
_diffrn_reflns_theta_min         1.914
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.214
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Flack x determined using 1571 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3736
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.2969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                3597
_reflns_number_total             3736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0299_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8106557
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              54029
_shelx_hkl_checksum              54549