C(sp3)–H amination of 8-methylquinolines with azodicarboxylates under Rh(III) catalysis: cytotoxic evaluation of quinolin-8-ylmethanamines
Jeong, Taejoo; Mishra, Neeraj Kumar; Dey, Prasanta; Oh, Hyunjung; Han, Sangil; Lee, Suk Hun; Kim, Hyung Sik; Park, Jihye; Kim, In Su; Chem. Commun.  (2017) –; doi:10.1039/C7CC06670H

data_7120698
_publ_section_title
;
 C(sp3)--H amination of 8-methylquinolines with azodicarboxylates under
 Rh(III) catalysis: cytotoxic evaluation of quinolin-8-ylmethanamines
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06670H
_journal_year                    2017
_chemical_formula_sum            'C19 H25 N3 O4'
_chemical_formula_weight         359.42
_chemical_name_common            TJ-998
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-08-25 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                71.60(2)
_cell_angle_beta                 82.91(2)
_cell_angle_gamma                73.48(2)
_cell_formula_units_Z            2
_cell_length_a                   8.916(3)
_cell_length_b                   9.462(3)
_cell_length_c                   12.490(4)
_cell_measurement_reflns_used    1780
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      19.4952
_cell_measurement_theta_min      2.3844
_cell_volume                     957.9(6)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1642
_diffrn_reflns_av_unetI/netI     0.1671
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16561
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.208
_refine_ls_extinction_coef       0.041(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.2111
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0842P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                1331
_reflns_number_total             3321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06670h2.cif
_cod_data_source_block           I
_cod_database_code               7120698