An Intramolecular C(sp3)−H Imination using PhI-mCPBA
Bose, Anima; Maiti, Saikat; Sau, Sudip; Mal, Prasenjit; Chemical Communications  (2019) –; doi:10.1039/C8CC09100E

data_7122886
_publ_section_title
;
 An Intramolecular C(sp3)&#x2212;H Imination using PhI-mCPBA
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09100E
_journal_year                    2019
_chemical_formula_sum            'C20 H16 N2'
_chemical_formula_weight         284.35
_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-2016/4
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.429(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0135(3)
_cell_length_b                   16.9336(8)
_cell_length_c                   15.2048(7)
_cell_measurement_temperature    296(2)
_cell_volume                     1547.83(13)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27438
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.778
_diffrn_reflns_theta_min         2.680
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             600
_refine_diff_density_max         0.119
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0480P)^2^+0.1570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2611
_reflns_number_total             4009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09100e2.cif
_cod_data_source_block           rb2
_cod_database_code               7122886
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              64469