An insight into regioselectivity in the transformation through a ruthenacycle
Kiyota, Sayori; Hirano, Masafumi; New Journal of Chemistry 44 (2020) 2129–2145; doi:10.1039/C9NJ04880D

data_7059229
_publ_section_title
;
 An insight into regioselectivity in the transformation through a
 ruthenacycle
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2129
_journal_page_last               2145
_journal_paper_doi               10.1039/C9NJ04880D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C21 H19 N O5'
_chemical_formula_sum            'C21 H19 N O5'
_chemical_formula_weight         365.38
_chemical_name_systematic
'methyl (2E,4E,6Z)-6-(4-methoxyphenyl)-7-(4-nitrophenyl)hepta-2,4,6-trienoate'
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-07-13 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.983(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.192(4)
_cell_length_b                   13.350(7)
_cell_length_c                   19.898(11)
_cell_measurement_reflns_used    3065
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      3.05
_cell_volume                     1907.9(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15044
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         3.052
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            paleYellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             768.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0891P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1896
_reflns_number_total             4340
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9nj04880d2.cif
_cod_data_source_block           SAY1535-1
_cod_depositor_comments
;Adding full bibliography for 7059229.cif.

 Adding full bibliography for 7059229.cif.
;
_cod_database_code               7059229
_shelx_res_checksum              36645