Facile access to pyrazolines via domino reaction of the Huisgen zwitterions with aziridines.
Cui, Sun-Liang; Wang, Jing; Wang, Yan-Guang; Organic letters 10 (2008) 13–16; doi:10.1021/ol7022888

data_1504469
_publ_section_title
;
 Facile access to pyrazolines via domino reaction of the Huisgen
 zwitterions with aziridines.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              13
_journal_page_last               16
_journal_paper_doi               10.1021/ol7022888
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C21 H22 N4 O6 '
_chemical_formula_sum            'C21 H22 N4 O6'
_chemical_formula_weight         426.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.994(2)
_cell_angle_beta                 85.467(2)
_cell_angle_gamma                75.5870(17)
_cell_formula_units_Z            4
_cell_length_a                   10.0212(7)
_cell_length_b                   11.0094(8)
_cell_length_c                   20.3173(16)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2163.8(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20895
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     561
_refine_ls_number_reflns         9677
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2443
_reflns_number_gt                3632
_reflns_number_total             9677
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol7022888-file003.cif
_cod_data_source_block           '_csl-hell04302'
_cod_original_formula_sum        'C21 H22 N4 O6 '
_cod_database_code               1504469