Synthesis and Synthetic Application of Chloro- and Bromofuroxans.
Matsubara, Ryosuke; Ando, Akihiro; Hasebe, Hayu; Kim, Hojin; Tsuneda, Takao; Hayashi, Masahiko; The Journal of organic chemistry 85 (2020) 5959–5972; doi:10.1021/acs.joc.0c00326

data_4038252
_publ_section_title
;
 Synthesis and Synthetic Application of Chloro- and Bromofuroxans.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5959
_journal_page_last               5972
_journal_paper_doi               10.1021/acs.joc.0c00326
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C6 H11 Cl N2 O2'
_chemical_formula_sum            'C6 H11 Cl N2 O2'
_chemical_formula_weight         178.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.47(3)
_cell_angle_beta                 94.802(14)
_cell_angle_gamma                101.150(16)
_cell_formula_units_Z            4
_cell_length_a                   5.360(7)
_cell_length_b                   9.166(14)
_cell_length_c                   18.17(3)
_cell_measurement_reflns_used    1510
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.456
_cell_measurement_theta_min      2.2605
_cell_volume                     869(2)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7234
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            NONE
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NONE
_exptl_crystal_F_000             376.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.940
_refine_diff_density_min         -0.880
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3023
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1346
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1727P)^2^+26.4447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4165
_reflns_number_gt                2469
_reflns_number_total             3023
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo0c00326_si_006.cif
_cod_data_source_block           AA990PTLCb2_0ama
_cod_depositor_comments
'Adding full bibliography for 4038245--4038253.cif.'
_cod_database_code               4038252