Bicyclization involving pseudo-intramolecular imination with diamines
Nagatoshi Nishiwaki; Shotaro Hirao; Jun Sawayama; Kazuhiko Saigo; Kazuya Kobiro; Chem.Commun. 47 (2011) 4938–; doi:10.1039/c1cc10705d

data_7106303
_publ_section_title
;
 Bicyclization involving pseudo-intramolecular imination with diamines
;
_journal_name_full               Chem.Commun.
_journal_page_first              4938
_journal_paper_doi               10.1039/c1cc10705d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C10 H18 N4 O2 '
_chemical_formula_sum            'C10 H18 N4 O2'
_chemical_formula_weight         226.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.24(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   10.713(6)
_cell_length_b                   9.556(7)
_cell_length_c                   23.622(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.1
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      10.6
_cell_volume                     2387(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2830
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1625
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0067Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                1625
_reflns_number_total             2762
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1cc10705d.txt
_cod_data_source_block           '_bicyclo100921____________'
_cod_original_formula_sum        'C10 H18 N4 O2 '
_cod_database_code               7106303