Experimental and computational studies on H<sub>2</sub>O-promoted, Rh-catalyzed transient-ligand-free ortho-C(sp<sup>2</sup>)-H amidation of benzaldehydes with dioxazolones.
Ding, Jun; Jiang, Wei; Bai, He-Yuan; Ding, Tong-Mei; Gao, Dafang; Bao, Xiaoguang; Zhang, Shu-Yu; Chemical communications (Cambridge, England) 54 (2018) 8889–8892; doi:10.1039/c8cc04904a

data_7121995
_publ_section_title
;
 Experimental and computational studies on H<sub>2</sub>O-promoted,
 Rh-catalyzed transient-ligand-free ortho-C(sp<sup>2</sup>)-H amidation of
 benzaldehydes with dioxazolones.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8889
_journal_page_last               8892
_journal_paper_doi               10.1039/c8cc04904a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         ' C18 H13 N O2'
_chemical_formula_sum            'C18 H12 N O2'
_chemical_formula_weight         275.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-26 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6111(3)
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_cell_length_c                   26.6519(6)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.67
_cell_measurement_theta_min      4.98
_cell_volume                     2649.21(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         6.644
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_size_min          0.03
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_refine_ls_number_reflns         2320
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.3761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2208
_reflns_number_total             2320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04904a2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7121994--7121995.cif.'
_cod_original_formula_sum        ' C18 H12 N O2'
_cod_database_code               7121995
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42965