Dienaminodioate based multicomponent reactions with post-benzylic oxidative transformations mediated by DDQ.
Ravindran, Jaice; Yadhukrishnan, Velickakathu O.; Asha, Reghuvaran S.; Lankalapalli, Ravi S.; Organic & biomolecular chemistry 18 (2020) 3927–3937; doi:10.1039/d0ob00721h

data_7157494
_publ_section_title
;
 Dienaminodioate based multicomponent reactions with post-benzylic
 oxidative transformations mediated by DDQ.
;
_journal_issue                   20
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3927
_journal_page_last               3937
_journal_paper_doi               10.1039/d0ob00721h
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C33 H30 Cl N3 O9'
_chemical_formula_sum            'C33 H30 Cl N3 O9'
_chemical_formula_weight         648.05
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-12 deposited with the CCDC.	2020-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                102.592(3)
_cell_angle_beta                 95.138(4)
_cell_angle_gamma                101.978(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      3.01
_cell_volume                     1633.08(19)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
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_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_absorpt_coefficient_mu    0.175
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
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_refine_diff_density_max         0.349
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_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^+0.4651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4161
_reflns_number_total             5738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob00721h2.cif
_cod_data_source_block           JR637
_cod_depositor_comments
'Adding full bibliography for 7157493--7157494.cif.'
_cod_database_code               7157494
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              49097