Carboxylative cyclization of propargylamines with supercritical carbon dioxide
Kayaki, Yoshihito; Yamamoto, Masafumi; Suzuki, Tomoyuki; Ikariya, Takao; Green Chemistry 8 (2006) 1019–; doi:10.1039/b603700c

data_7203388
_publ_section_title
;
 Carboxylative cyclization of propargylamines with supercritical carbon
 dioxide
;
_journal_issue                   12
_journal_name_full               'Green Chemistry'
_journal_page_first              1019
_journal_paper_doi               10.1039/b603700c
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C12 H10 F3 N O2 '
_chemical_formula_sum            'C12 H10 F3 N O2'
_chemical_formula_weight         257.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2005-11-17
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 99.478(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.925(5)
_cell_length_b                   10.643(6)
_cell_length_c                   13.886(8)
_cell_measurement_reflns_used    3339
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1155.2(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9754
_diffrn_measured_fraction_theta_max 0.9754
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8890
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     173
_refine_ls_number_reflns         8635
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.9000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                5595
_reflns_number_total             8635
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b603700c.txt
_cod_data_source_block           CF3carbamate
_cod_original_formula_sum        'C12 H10 F3 N O2 '
_cod_database_code               7203388