Addition of sulfonylphthalides to <i>para</i>-quinone methides: Selective 1,6-additions and oxidative annulations.
Gond, Kavyashree Kuppayya; Maddani, Mahagundappa Rachappa; Organic & biomolecular chemistry 21 (2023) 2504–2508; doi:10.1039/d2ob02134j

data_7159241
_publ_section_title
;
 Addition of sulfonylphthalides to <i>para</i>-quinone methides: Selective
 1,6-additions and oxidative annulations.
;
_journal_issue                   12
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2504
_journal_page_last               2508
_journal_paper_doi               10.1039/d2ob02134j
_journal_volume                  21
_journal_year                    2023
_chemical_formula_sum            'C35 H35 Cl O5 S'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-10 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.236(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4676(18)
_cell_length_b                   23.735(4)
_cell_length_c                   24.998(3)
_cell_measurement_temperature    273(2)
_cell_volume                     6798.9(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            175457
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         1.900
_exptl_absorpt_coefficient_mu    0.026
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.147
_exptl_crystal_description       plate
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.459
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_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.694
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_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         16842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+3.0202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12029
_reflns_number_total             16842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ob02134j2.cif
_cod_data_source_block           KG_332_a
_cod_depositor_comments
;
Adding full bibliography for 7159239--7159241.cif.

2025-03-29
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            1
_cod_original_cell_volume        6798.9(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7159241
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              636