Catalytic meta-selective C-H functionalization to construct quaternary carbon centres.
Paterson, Andrew J.; St John-Campbell, Sahra; Mahon, Mary F.; Press, Neil J.; Frost, Christopher G.; Chemical communications (Cambridge, England) 51 (2015) 12807–12810; doi:10.1039/c5cc03951g

data_7117592
_publ_section_title
;
 Catalytic meta-selective C-H functionalization to construct quaternary
 carbon centres.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12807
_journal_page_last               12810
_journal_paper_doi               10.1039/c5cc03951g
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C22 H25 N O'
_chemical_formula_sum            'C22 H25 N O'
_chemical_formula_weight         319.43
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
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_audit_update_record
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2015-05-09 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3829(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.82457(18)
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_cell_length_c                   20.0798(3)
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_environment      N2
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_reflns_av_R_equivalents  0.0403
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_diffrn_reflns_theta_min         4.41
_diffrn_source                   'sealed X-ray tube'
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.1584
_exptl_crystal_size_mid          0.0968
_exptl_crystal_size_min          0.0465
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_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0430P)^2^+0.5270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                3026
_reflns_number_total             3328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03951g2.cif
_cod_data_source_block           s15cgf4
_cod_database_code               7117592