An effective one-pot access to polynuclear dispiroheterocyclic structures comprising pyrrolidinyloxindole and imidazothiazolotriazine moieties via a 1,3-dipolar cycloaddition strategy
Izmest’ev, Alexei N; Gazieva, Galina A.; Sigay, Natalya V.; Serkov, Sergei A.; Karnoukhova, Valentina A.; Kachala, Vadim V.; Shashkov, Alexander S.; Zanin, Igor E.; Kravchenko, Angelina N.; Makhova, Nina N.; Beilstein Journal of Organic Chemistry 12 (2016) 2240–; doi:10.3762/bjoc.12.216

data_4032060
_publ_section_title
;
 An effective one-pot access to polynuclear dispiroheterocyclic structures
 comprising pyrrolidinyloxindole and imidazothiazolotriazine moieties via
 a 1,3-dipolar cycloaddition strategy
;
_journal_name_full               'Beilstein Journal of Organic Chemistry'
_journal_page_first              2240
_journal_paper_doi               10.3762/bjoc.12.216
_journal_volume                  12
_journal_year                    2016
_chemical_formula_moiety         'C38 H33 Br2 N7 O3 S, C2 H6 O S'
_chemical_formula_sum            'C40 H39 Br2 N7 O4 S2'
_chemical_formula_weight         905.72
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   20.845(2)
_cell_length_c                   22.514(2)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
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_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_measurement_method       'omega scans'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.566
_diffrn_reflns_theta_min         1.767
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
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_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         12590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0550P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1290
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_reflns_number_gt                7565
_reflns_number_total             12590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1860-5397-12-216-S3.cif
_cod_data_source_block           ia190
_cod_original_cell_volume        8228.0(15)
_cod_database_code               4032060
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.550
_shelxl_version_number           2014/6
_shelx_res_checksum              27038
_shelx_hkl_checksum              39255
_shelx_fab_checksum              32092