Decarboxylation-triggered homo-Nazarov cyclization of cyclic enol carbonates catalyzed by rhenium complex.
Kimaru, Natsuki; Komatsuki, Keiichi; Saito, Kodai; Yamada, Tohru; Chemical communications (Cambridge, England) 57 (2021) 6133–6136; doi:10.1039/d1cc01144h

data_7128391
_publ_section_title
;
 Decarboxylation-triggered homo-Nazarov cyclization of cyclic enol
 carbonates catalyzed by rhenium complex.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6133
_journal_page_last               6136
_journal_paper_doi               10.1039/d1cc01144h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C16 H19 Br O'
_chemical_formula_weight         307.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                65.911(2)
_cell_angle_beta                 76.843(3)
_cell_angle_gamma                81.307(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7413(5)
_cell_length_b                   11.0630(8)
_cell_length_c                   11.1739(8)
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    253.(2)
_cell_measurement_theta_max      25.0578
_cell_measurement_theta_min      3.3771
_cell_volume                     739.20(9)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      253.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6595
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.870
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.650
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.530
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.530
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                2156
_reflns_number_total             2467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01144h2.cif
_cod_data_source_block           20191125_kimaru
_cod_depositor_comments
'Adding full bibliography for 7128391--7128392.cif.'
_cod_database_code               7128391
_shelx_res_checksum              19990