TfOH-catalyzed transfer hydrogenation reaction using 1-tetralone as a novel dihydrogen source
Bao, Yishu; Ma, Siyuan; Zhu, Jin; Dai, Zonghao; Zhou, Qikun; Yang, Xiuqin; Zhou, Qingfa; Yang, Fulai; Green Chemistry 26 (2024) 1356–1362; doi:10.1039/D3GC04699K

data_7247966
_publ_section_title
;
 TfOH-catalyzed transfer hydrogenation reaction using 1-tetralone as a
 novel dihydrogen source
;
_journal_issue                   3
_journal_name_full               'Green Chemistry'
_journal_page_first              1356
_journal_page_last               1362
_journal_paper_doi               10.1039/D3GC04699K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C20 H12 O'
_chemical_formula_weight         268.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2h6zzp
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.929(3)
_cell_length_b                   3.9490(8)
_cell_length_c                   13.092(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     649.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.1749
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1388
_diffrn_reflns_point_group_measured_fraction_full 0.579
_diffrn_reflns_point_group_measured_fraction_max 0.578
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.381
_diffrn_reflns_theta_min         1.601
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.9711
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1388
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.2159
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                556
_reflns_number_total             1388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3gc04699k2.cif
_cod_data_source_block           X
_cod_depositor_comments          'Adding full bibliography for 7247966.cif.'
_cod_original_cell_volume        649.4(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7247966
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              17534