Rh(III)-Catalyzed Mild Straightforward Synthesis of Quinoline-Braced Cyclophane Macrocycles via Migratory Insertion
Ghosh, Bidhan; Bera, Satabdi; Ghosh, Pintu; Samanta, Rajarshi; Chemical Communications  (2021) –; doi:10.1039/D1CC04418D

data_7129216
_publ_section_title
;
 Rh(III)-Catalyzed Mild Straightforward Synthesis of Quinoline-Braced
 Cyclophane Macrocycles via Migratory Insertion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04418D
_journal_year                    2021
_chemical_formula_moiety         'C33 H27 N O5'
_chemical_formula_sum            'C33 H27 N O5'
_chemical_formula_weight         517.55
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-15 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                89.58(5)
_cell_angle_beta                 77.17(3)
_cell_angle_gamma                77.71(4)
_cell_formula_units_Z            2
_cell_length_a                   8.649(4)
_cell_length_b                   11.578(5)
_cell_length_c                   13.602(7)
_cell_measurement_reflns_used    10966
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.547
_cell_measurement_theta_min      2.319
_cell_volume                     1296.5(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker Apex-3 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_av_unetI/netI     0.1542
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27368
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.547
_diffrn_reflns_theta_min         2.319
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       Needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         10966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.2485
_refine_ls_R_factor_gt           0.0993
_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^)+(0.1323P)^2^+0.5217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.3292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3722
_reflns_number_total             10966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04418d2.cif
_cod_data_source_block           rs_bg_8001_0m_a
_cod_database_code               7129216
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              51661