Base-controlled dearomative [3+2] cycloadditions between 3-nitro-indoles and fumaric acid amide esters
Tian, Heng-Zhi; Wu, Sheng-Feng; Zhuang, Guo-Wei; Lin, Guo-Qiang; Sun, Xing-Wen; Organic & Biomolecular Chemistry  (2022) –; doi:10.1039/D2OB00296E

data_7158588
_publ_section_title
;
 Base-controlled dearomative [3+2] cycloadditions between 3-nitro-indoles
 and fumaric acid amide esters
;
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB00296E
_journal_year                    2022
_chemical_formula_sum            'C28 H26 N2 O6 S'
_chemical_formula_weight         518.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
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_cell_angle_gamma                99.055(2)
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_cell_length_b                   11.9238(6)
_cell_length_c                   11.9612(6)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      4.61
_cell_volume                     1295.20(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.989
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_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       block
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
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_refine_ls_R_factor_gt           0.0433
_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^)+(0.0500P)^2^+0.9095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4194
_reflns_number_total             4526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ob00296e2.cif
_cod_data_source_block           z
_cod_original_cell_volume        1295.20(11)
_cod_database_code               7158588
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.754
_shelx_res_checksum              22798