A Facile Synthesis of Isoxazolo[3,4-a]pyrrolizine and Isoxazolo[4,3-c]pyridine Derivatives via Intramolecular Nitrone Cycloaddition Reaction
Bakthadoss, Manickam; Jayakumar, Srinivasan; RSC Adv.  (2015) –; doi:10.1039/C5RA10371A

data_7221652
_publ_section_title
;
 A Facile Synthesis of Isoxazolo[3,4-a]pyrrolizine and
 Isoxazolo[4,3-c]pyridine Derivatives via Intramolecular Nitrone
 Cycloaddition Reaction
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA10371A
_journal_year                    2015
_chemical_formula_sum            'C23 H22 N2 O3'
_chemical_formula_weight         374.43
_space_group_IT_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
_audit_block_doi                 10.5517/cc14btt3
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-10 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                83.851(7)
_cell_angle_beta                 81.150(7)
_cell_angle_gamma                76.110(7)
_cell_formula_units_Z            2
_cell_length_a                   6.7971(8)
_cell_length_b                   11.2067(12)
_cell_length_c                   13.1499(15)
_cell_measurement_temperature    293(2)
_cell_volume                     958.23(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16822
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+0.4811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                2933
_reflns_number_total             4758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra10371a2.cif
_cod_data_source_block           suresh
_cod_database_code               7221652