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_7156795
_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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.6932(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            6
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_cell_length_b                   9.01705(16)
_cell_length_c                   16.4287(3)
_cell_measurement_reflns_used    6560
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.73
_cell_volume                     1756.21(5)
_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    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0384
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_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.000
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_diffrn_reflns_theta_full        68.220
_diffrn_reflns_theta_max         68.220
_diffrn_reflns_theta_min         4.085
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_diff_density_max         0.42
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_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.8686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                2809
_reflns_number_total             3189
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9ob00637k2.cif
_cod_data_source_block           161014hori
_cod_depositor_comments
'Adding full bibliography for 7156792--7156796.cif.'
_cod_original_cell_volume        1756.21(6)
_cod_database_code               7156795