Synthesis of spirooxindoles fused with pyrazolo-tetrahydropyridinone and coumarin-dihydropyridine-pyrazole tetracycles by reaction medium dependent isatin-based multicomponent reactions
Mishra, Richa; Jana, Asim; Panday, Anoop Kumar; Choudhury, Lokman H.; New Journal of Chemistry 43 (2019) 2920–; doi:10.1039/C8NJ05465G

data_7058112
_publ_section_title
;
 Synthesis of spirooxindoles fused with pyrazolo-tetrahydropyridinone and
 coumarin-dihydropyridine-pyrazole tetracycles by reaction medium
 dependent isatin-based multicomponent reactions
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2920
_journal_paper_doi               10.1039/C8NJ05465G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C23 H19 N4 O4 S'
_chemical_formula_sum            'C23 H19 N4 O4 S'
_chemical_formula_weight         447.92
_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_block_doi                 10.5517/ccdc.csd.cc1zhmrv
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-24 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.536(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3279(6)
_cell_length_b                   21.2988(14)
_cell_length_c                   11.6031(8)
_cell_measurement_reflns_used    3721
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.566
_cell_volume                     2113.5(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0584
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            49871
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.566
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             933.7
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.981
_exptl_transmission_factor_min   0.977
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0061(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3710
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0455P)^2^+0.8968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2604
_reflns_number_total             3710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05465g2.cif
_cod_data_source_block           mm_b_a
_cod_depositor_comments          'Adding full bibliography for 7058112.cif.'
_cod_database_code               7058112
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58602