Diastereodivergent synthesis of dispiroheterocyclic structures comprising pyrrolidinyloxindole and imidazothiazolotriazine moieties.
Izmest'ev, Alexei N.; Gazieva, Galina A.; Karnoukhova, Valentina A.; Kravchenko, Angelina N.; Organic & biomolecular chemistry 18 (2020) 6905–6911; doi:10.1039/d0ob01628d

data_7157680
_publ_section_title
;
 Diastereodivergent synthesis of dispiroheterocyclic structures comprising
 pyrrolidinyloxindole and imidazothiazolotriazine moieties.
;
_journal_issue                   35
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6905
_journal_page_last               6911
_journal_paper_doi               10.1039/d0ob01628d
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C25 H24 F N7 O3 S, C H4 O '
_chemical_formula_sum            'C27 H32 F N7 O5 S'
_chemical_formula_weight         585.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-31 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.9590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   19.6754(13)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     5452.2(6)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_type            'Bruker APEX II CCD area detector'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0464
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.712
_diffrn_reflns_theta_min         1.655
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.380
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_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         16896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0630P)^2^+3.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12892
_reflns_number_total             16896
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0ob01628d2.cif
_cod_data_source_block           dv12
_cod_depositor_comments
'Adding full bibliography for 7157677--7157680.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7157680
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              79262
_shelx_hkl_checksum              45680
_shelx_fab_checksum              9401