CuH-catalyzed stereoselective desymmetrization of prochiral cyclopentane-1,3-diones <i>via</i> alkoxyallylation.
Maurya, Sundaram; Patil, Vaibhav B.; Raghu Ramudu, G.; Amrutkar, Virendra S.; Mendapara, Yash G.; Nanubolu, Jagadeesh Babu; Chegondi, Rambabu; Chemical communications (Cambridge, England) 61 (2025) 19108–19111; doi:10.1039/d5cc05400a

data_7135117
_publ_section_title
;
 CuH-catalyzed stereoselective desymmetrization of prochiral
 cyclopentane-1,3-diones <i>via</i> alkoxyallylation.
;
_journal_issue                   96
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              19108
_journal_page_last               19111
_journal_paper_doi               10.1039/d5cc05400a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C31 H29 I O3'
_chemical_formula_sum            'C31 H29 I O3'
_chemical_formula_weight         576.44
_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_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-29 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.7495(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   10.7460(2)
_cell_length_c                   12.2193(2)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.240
_cell_measurement_theta_min      2.555
_cell_volume                     2687.57(8)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45909
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.599
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1168
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform and Hexane (1:1)'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6142
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0264P)^2^+0.6395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3879
_reflns_number_total             6142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05400a2.cif
_cod_data_source_block           KB900_0m
_cod_depositor_comments
'Adding full bibliography for 7135117--7135118.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135117
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.775
_shelx_res_checksum              32743