Skeletal rearrangement through photocatalytic denitrogenation: access to C-3 aminoquinolin-2(1<i>H</i>)-ones.
Singh, Swati; Chakrabortty, Gopal; Raha Roy, Sudipta; Chemical science 14 (2023) 12541–12547; doi:10.1039/d3sc04447e

data_1570140
_publ_section_title
;
 Skeletal rearrangement through photocatalytic denitrogenation: access to
 C-3 aminoquinolin-2(1<i>H</i>)-ones.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              12541
_journal_page_last               12547
_journal_paper_doi               10.1039/d3sc04447e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C2.08 H2.24 N0.32 O0.48'
_chemical_formula_weight         39.40
_chemical_name_systematic        SS-P4-3a
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                101.445(7)
_cell_angle_beta                 91.780(6)
_cell_angle_gamma                93.333(6)
_cell_formula_units_Z            25
_cell_length_a                   7.7425(15)
_cell_length_b                   8.7545(18)
_cell_length_c                   18.745(4)
_cell_measurement_reflns_used    3802
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.37
_cell_measurement_theta_min      2.22
_cell_volume                     1242.0(4)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61478
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         2.219
_exptl_absorpt_coefficient_mu    0.095
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       Block
_exptl_crystal_F_000             520
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0784P)^2^+0.2347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.2106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2726
_reflns_number_total             6162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04447e2.cif
_cod_data_source_block           SSP41_0m_a
_cod_depositor_comments          'Adding full bibliography for 1570140.cif.'
_cod_database_code               1570140
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              35003