Rh(III)-Catalyzed Regioselective Functionalization of C-H Bonds of Naphthylcarbamates for Oxidative Annulation with Alkynes.
Zhang, Xuan; Si, Weili; Bao, Ming; Asao, Naoki; Yamamoto, Yoshinori; Jin, Tienan; Organic letters 16 (2014) 4830–4833; doi:10.1021/ol502317c

data_1517901
_publ_section_title
;
 Rh(III)-Catalyzed Regioselective Functionalization of C-H Bonds of
 Naphthylcarbamates for Oxidative Annulation with Alkynes.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4830
_journal_page_last               4833
_journal_paper_doi               10.1021/ol502317c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C27 H21 N O2'
_chemical_formula_sum            'C27 H21 N O2'
_chemical_formula_weight         391.47
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 126.514(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   12.5831(17)
_cell_length_b                   38.828(5)
_cell_length_c                   10.3741(14)
_cell_measurement_reflns_used    18756
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      3.10
_cell_volume                     4073.6(11)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r15'
_computing_data_collection       'CrystalClear-SM Auto 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20161
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.160
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9213
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.9466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                8439
_reflns_number_total             9213
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol502317c_si_002.cif
_cod_data_source_block           01
_cod_database_code               1517901