1,3-Dipolar Cycloaddition Reactions for the Synthesis of Novel Oxindole Derivatives and Their Cytotoxic Properties.
Mali, Prakash R.; Shirsat, Prashishkumar K.; Khomane, Navnath; Nayak, Lakshama; Nanubolu, Jagadeesh Babu; Meshram, H. M.; ACS combinatorial science 19 (2017) 633–639; doi:10.1021/acscombsci.7b00044

data_4514288
_publ_section_title
;
 1,3-Dipolar Cycloaddition Reactions for the Synthesis of Novel Oxindole
 Derivatives and Their Cytotoxic Properties.
;
_journal_issue                   10
_journal_name_full               'ACS combinatorial science'
_journal_page_first              633
_journal_page_last               639
_journal_paper_doi               10.1021/acscombsci.7b00044
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C29 H31 Cl1 N2 O6'
_chemical_formula_sum            'C29 H31 Cl N2 O6'
_chemical_formula_weight         539.01
_chemical_name_systematic
'Diethyl 5-chloro-5'-isobutyl-2-oxo-1-(2-oxo-2-phenylethyl)-1',5'-dihydrospiro[indoline-3,2'-pyrrole]-3',4'-dicarboxylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.07(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.58(3)
_cell_length_b                   10.475(15)
_cell_length_c                   35.30(5)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.384
_cell_measurement_theta_min      2.768
_cell_volume                     5689(16)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  '<i>SHELXL2014</i> (Sheldrick, 2015)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            55515
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.268
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker,2016'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+4.4171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6110
_reflns_number_total             10011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            co7b00044_si_002.cif
_cod_data_source_block           KA194_0m-auto
_cod_original_cell_volume        5689(15)
_cod_original_formula_sum        'C29 H31 Cl1 N2 O6'
_cod_database_code               4514288
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              88149
_shelx_hkl_checksum              7375