KO(t)Bu-Mediated Synthesis of Dimethylisoindolin-1-ones and Dimethyl-5-phenylisoindolin-1-ones: Selective C-C Coupling of an Unreactive Tertiary sp(3) C-H Bond.
Bhakuni, Bhagat Singh; Yadav, Abhimanyu; Kumar, Shailesh; Patel, Saket; Sharma, Shubham; Kumar, Sangit; The Journal of organic chemistry 79 (2014) 2944–2954; doi:10.1021/jo402776u

data_4029210
_publ_section_title
;
 KO(t)Bu-Mediated Synthesis of Dimethylisoindolin-1-ones and
 Dimethyl-5-phenylisoindolin-1-ones: Selective C-C Coupling of an
 Unreactive Tertiary sp(3) C-H Bond.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2944
_journal_page_last               2954
_journal_paper_doi               10.1021/jo402776u
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C17 H21 Fe N O'
_chemical_formula_weight         311.21
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.078(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.721(3)
_cell_length_b                   7.6048(9)
_cell_length_c                   10.9740(14)
_cell_measurement_temperature    159(2)
_cell_volume                     1508.6(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      159(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.906
_exptl_absorpt_coefficient_mu    4.476
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_F_000             912
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0808P)^2^+0.6490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2736
_reflns_number_total             3095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo402776u_si_003.cif
_cod_data_source_block           BH_1_a
_cod_depositor_comments
;
 Adding full bibliography for
 ./tmp-cod-update-bibliographies-12971/cifs/4029210.cif.

2020-09-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H Fe N O'
_cod_original_formula_weight         98.88
_cod_original_formula_units_Z            19
_cod_original_cell_volume        1508.6(3)
_cod_database_code               4029210
_shelxl_version_number           2013-3
_shelx_res_checksum              565
_shelx_hkl_checksum              2240