Diversity-Oriented Approach to Macrocyclic Cyclophane Derivatives by Suzuki-Miyaura Cross-Coupling and Olefin Metathesis as Key Steps
Sambasivarao Kotha; Arjun S. Chavan; Mobin Shaikh; Journal of Organic Chemistry 77 (2012) 482–489; doi:10.1021/jo2020714

data_4026857
_publ_section_title
;
 Diversity-Oriented Approach to Macrocyclic Cyclophane Derivatives by
 Suzuki-Miyaura Cross-Coupling and Olefin Metathesis as Key Steps
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              482
_journal_page_last               489
_journal_paper_doi               10.1021/jo2020714
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C50 H56 O8'
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_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_gamma                78.747(8)
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_cell_length_b                   12.5174(11)
_cell_length_c                   16.9785(16)
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_cell_measurement_theta_min      3.3530
_cell_volume                     2164.9(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_min         3.36
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_exptl_absorpt_correction_T_max  0.9794
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_exptl_absorpt_correction_type   multi-scan
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;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.2228
_refine_ls_R_factor_gt           0.1130
_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^)+(0.1721P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2898
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2020714_srk17a.cif
_cod_data_source_block           srk035
_cod_database_code               4026857