Metal-free regioselective construction of indolin-3-ones via hypervalent iodine oxidation of N-substituted indoles
Yang, Chao; Cheng, Guanyun; Huang, Baofu; Xue, Fengtian; Jiang, Chao; RSC Adv.  (2016) –; doi:10.1039/C6RA19741H

data_7226489
_publ_section_title
;
 Metal-free regioselective construction of indolin-3-ones via hypervalent
 iodine oxidation of N-substituted indoles
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA19741H
_journal_year                    2016
_chemical_formula_sum            'C14 H10 Br N3 O3'
_chemical_formula_weight         348.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-23 deposited with the CCDC.
2016-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.257(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1492(6)
_cell_length_b                   17.5386(11)
_cell_length_c                   7.7817(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1336.34(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11732
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         2.080
_exptl_absorpt_coefficient_mu    12.050
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_F_000             912
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2788
_reflns_number_total             3082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_depositor_comments
;

2018-01-27
Z value and formula changed from absurd orginal values
                 miguel
;
_cod_original_formula_sum            'C H Br N O'
_cod_original_formula_weight         122.94
_cod_original_formula_units_Z            16
_cod_data_source_file            c6ra19741h2.cif
_cod_data_source_block           A_a
_cod_database_code               7226489
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44036