Chemodivergent reaction of azomethine imines and 2H-azirines for the synthesis of nitrogen-containing scaffolds.
Wu, Yufeng; Tian, Bing; Hu, Chao; Sekine, Kohei; Rudolph, Matthias; Rominger, Frank; Hashmi, A Stephen K; Organic & biomolecular chemistry 17 (2019) 5505–5508; doi:10.1039/c9ob00740g

data_7156852
_publ_section_title
;
 Chemodivergent reaction of azomethine imines and 2H-azirines for the
 synthesis of nitrogen-containing scaffolds.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5505
_journal_page_last               5508
_journal_paper_doi               10.1039/c9ob00740g
_journal_volume                  17
_journal_year                    2019
_chemical_formula_sum            'C30.5 H26 Cl N3 O'
_chemical_formula_weight         485.99
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-13 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                87.2358(13)
_cell_angle_beta                 82.3312(13)
_cell_angle_gamma                64.4367(12)
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_cell_length_b                   10.4364(8)
_cell_length_c                   14.6138(12)
_cell_measurement_reflns_used    4817
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.37
_cell_volume                     1311.79(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         29.688
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_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.9102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            colourless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0955P)^2^+0.6103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2137
_reflns_Friedel_coverage         0.000
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_reflns_number_total             7431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob00740g2.cif
_cod_data_source_block           yw7
_cod_depositor_comments
'Adding full bibliography for 7156851--7156854.cif.'
_cod_original_formula_sum        'C30.50 H26 Cl N3 O'
_cod_database_code               7156852
_shelx_shelxl_version_number     2018/3
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_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              19251