Tandem allylic alcohol isomerization/oxo-Michael addition reaction promoted by Re2O7
Hu, Jiadong; Xu, Dongyang; Zhang, Qiang; Shang, Yang; Shi, Mumin; Huangfu, Yucui; Liu, Leilei; Rong liang, Rong liang; Lai, Yisheng; He, Yupeng; Gao, Jin-ming; Xie, Weiqing; RSC Advances 6 (2016) 52583–; doi:10.1039/C6RA10399E

data_7236234
_publ_section_title
;
 Tandem allylic alcohol isomerization/oxo-Michael addition reaction
 promoted by Re2O7
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              52583
_journal_paper_doi               10.1039/C6RA10399E
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C17 H18 O3'
_chemical_formula_weight         270.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1lc212
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.422(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.954(2)
_cell_length_b                   9.2780(18)
_cell_length_c                   12.604(2)
_cell_measurement_reflns_used    1324
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.059
_cell_measurement_theta_min      2.727
_cell_volume                     1395.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13661
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.759
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.460
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.460
_refine_ls_R_factor_all          0.2297
_refine_ls_R_factor_gt           0.1489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4068
_refine_ls_wR_factor_ref         0.4561
_reflns_number_gt                2117
_reflns_number_total             4258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra10399e2.cif
_cod_data_source_block           mo_dm15200_0m
_cod_original_cell_volume        1395.4(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7236234