Efficient synthesis of tetrahydrofurans with chiral tertiary allylic alcohols catalyzed by Ni/P-chiral ligand DI-BIDIME
Mu, Yu; Zhang, Tao; Cheng, Yaping; Fu, Wenzhen; Wei, Zuting; Chen, Wanjun; Liu, Guodu; Catalysis Science & Technology 11 (2021) 2306–2315; doi:10.1039/D0CY02470H

data_1560074
_publ_section_title
;
 Efficient synthesis of tetrahydrofurans with chiral tertiary allylic
 alcohols catalyzed by Ni/P-chiral ligand DI-BIDIME
;
_journal_issue                   6
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              2306
_journal_page_last               2315
_journal_paper_doi               10.1039/D0CY02470H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C18 H18 O2'
_chemical_formula_weight         266.32
_chemical_name_systematic
(R,E)-3-benzyl-4-benzylidenetetrahydrofuran-3-ol
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc26hs0j
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-10-28 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5109(8)
_cell_length_b                   8.5749(12)
_cell_length_c                   26.234(4)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.50
_cell_volume                     1464.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30162
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.4730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                2536
_reflns_number_total             3243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cy02470h2.cif
_cod_data_source_block           mo_200909a_0m_a
_cod_depositor_comments
'Adding full bibliography for 1560073--1560074.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1560074