Enantioselective synthesis of spirooxindole benzoquinolizines via organo-catalyzed cascade reactions.
Tan, Yu; Feng, Er-Lu; Sun, Qiang-Sheng; Lin, Hua; Sun, Xun; Lin, Guo-Qiang; Sun, Xing-Wen; Organic & biomolecular chemistry 15 (2017) 778–781; doi:10.1039/c6ob02157c

data_7155340
_publ_section_title
;
 Enantioselective synthesis of spirooxindole benzoquinolizines via
 organo-catalyzed cascade reactions.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              778
_journal_page_last               781
_journal_paper_doi               10.1039/c6ob02157c
_journal_volume                  15
_journal_year                    2017
_chemical_formula_sum            'C31 H36 N2 O6'
_chemical_formula_weight         532.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-06-08 deposited with the CCDC.
2016-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9835(14)
_cell_length_b                   12.2707(16)
_cell_length_c                   23.460(3)
_cell_measurement_reflns_used    2811
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.24
_cell_measurement_theta_min      3.77
_cell_volume                     2874.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.921
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14287
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.875
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_diffrn_reflns_theta_max         67.416
_diffrn_reflns_theta_min         3.768
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.220
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_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.302
_refine_ls_abs_structure_details
; 
 Flack x determined using 1391 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.11(17)
_refine_ls_extinction_coef       0.109(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.778
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.797
_refine_ls_R_factor_all          0.1975
_refine_ls_R_factor_gt           0.1890
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 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          0.3905
_refine_ls_wR_factor_ref         0.4010
_reflns_Friedel_coverage         0.675
_reflns_Friedel_fraction_full    0.812
_reflns_Friedel_fraction_max     0.815
_reflns_number_gt                3799
_reflns_number_total             4523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob02157c2.cif
_cod_data_source_block           cu_60121a
_cod_depositor_comments
'Adding full bibliography for 7155340--7155341.cif.'
_cod_original_cell_volume        2873.9(6)
_cod_database_code               7155340
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.885
_shelxl_version_number           2013-2
_shelx_res_checksum              39332