Cobalt-catalyzed cyclization with the introduction of cyano, acyl and aminoalkyl groups.
Hori, Hiroto; Arai, Shigeru; Nishida, Atsushi; Organic & biomolecular chemistry 17 (2019) 4783–4788; doi:10.1039/c9ob00637k

data_7156792
_publ_section_title
;
 Cobalt-catalyzed cyclization with the introduction of cyano, acyl and
 aminoalkyl groups.
;
_journal_issue                   19
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4783
_journal_page_last               4788
_journal_paper_doi               10.1039/c9ob00637k
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety         'C9 H13 N3 O5 S'
_chemical_formula_sum            'C9 H13 N3 O5 S'
_chemical_formula_weight         275.28
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-02-12 deposited with the CCDC.    2019-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.3236(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            10
_cell_length_a                   11.9791(2)
_cell_length_b                   13.0772(2)
_cell_length_c                   22.8452(4)
_cell_measurement_reflns_used    30704
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.38
_cell_volume                     3451.54(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1035
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_diffrn_reflns_Laue_measured_fraction_max 0.000
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_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.000
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_diffrn_reflns_theta_min         3.826
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_exptl_absorpt_coefficient_mu    2.269
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_ls_number_reflns         6239
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_refine_ls_R_factor_all          0.0912
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0812P)^2^+3.4199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1839
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_reflns_number_total             6239
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9ob00637k2.cif
_cod_data_source_block           161005hori
_cod_depositor_comments
'Adding full bibliography for 7156792--7156796.cif.'
_cod_original_cell_volume        3451.53(11)
_cod_database_code               7156792