Rhodium-catalyzed cycloisomerization of ester-tethered 1,6-diynes with cyclopropanol moiety leading to tetralone/exocyclic diene hybrid molecules.
Yasui, Takeshi; Kikuchi, Tomohiro; Yamamoto, Yoshihiko; Chemical communications (Cambridge, England) 56 (2020) 12865–12868; doi:10.1039/d0cc05429a

data_7127274
_publ_section_title
;
 Rhodium-catalyzed cycloisomerization of ester-tethered 1,6-diynes with
 cyclopropanol moiety leading to tetralone/exocyclic diene hybrid
 molecules.
;
_journal_issue                   84
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12865
_journal_page_last               12868
_journal_paper_doi               10.1039/d0cc05429a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C22 H18 O3'
_chemical_formula_sum            'C22 H18 O3'
_chemical_formula_weight         330.38
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-06-03 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.450(2)
_cell_angle_gamma                90.0000
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_cell_length_b                   9.6592(3)
_cell_length_c                   10.7426(3)
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_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      4.13
_cell_volume                     1644.14(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
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_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
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_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.1009
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_diffrn_reflns_number            17148
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         5.364
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.707
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_exptl_absorpt_correction_T_min  0.406
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.200
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1852P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.3302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2014
_reflns_number_total             3013
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           KIK-0744
_cod_depositor_comments
'Adding full bibliography for 7127270--7127274.cif.'
_cod_database_code               7127274
_shelx_res_checksum              24503
_shelx_hkl_checksum              19805