A [4 + 1] annulation of ortho-electrophile-substituted para-quinone methides for the synthesis of indanes and isoindolines
Feng, Ziwen; Yuan, Zhenbo; Zhao, Xiaobin; Huang, Yue; Yao, Hequan; Organic Chemistry Frontiers 6 (2019) 3535–; doi:10.1039/C9QO00977A

data_1555156
_publ_section_title
;
 A [4 + 1] annulation of ortho-electrophile-substituted para-quinone
 methides for the synthesis of indanes and isoindolines
;
_journal_issue                   20
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              3535
_journal_paper_doi               10.1039/C9QO00977A
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C30 H38 O7'
_chemical_formula_sum            'C30 H38 O7'
_chemical_formula_weight         510.60
_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
_audit_update_record
;
2018-07-20 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8298(2)
_cell_length_b                   17.6502(3)
_cell_length_c                   13.5929(2)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      74.47
_cell_measurement_theta_min      4.11
_cell_volume                     2838.17(8)
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-\/c\'o CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42224
_diffrn_reflns_theta_full        74.53
_diffrn_reflns_theta_max         74.53
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.189
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1254P)^2^+0.3306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2034
_reflns_number_gt                4667
_reflns_number_total             5792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qo00977a2.cif
_cod_data_source_block           20180624a
_cod_database_code               1555156
_shelx_res_checksum              50089
_shelx_hkl_checksum              526