An investigation of the Lewis acid mediated 1,3-dipolar cycloaddition between N-benzyl-C-(2-pyridyl)nitrone and allylic alcohol. Direct entry to isoxazolidinyl C-nucleosidesElectronic supplementary information (ESI) available: optimized geometries (PDB format). See http://www.rsc.org/suppdata/ob/b3/b304112c/
Merino, Pedro; Tejero, Tomas; Laguna, Mariano; Cerrada, Elena; Moreno, Ana; Lopez, Jose A.; Organic & Biomolecular Chemistry 1 (2003) 2336–; doi:10.1039/b304112c

data_7151473
_publ_section_title
;
 An investigation of the Lewis acid mediated 1,3-dipolar cycloaddition
 between N-benzyl-C-(2-pyridyl)nitrone and allylic alcohol. Direct
 entry to isoxazolidinyl C-nucleosidesElectronic supplementary
 information (ESI) available: optimized geometries (PDB format). See
 http://www.rsc.org/suppdata/ob/b3/b304112c/
;
_journal_issue                   13
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              2336
_journal_paper_doi               10.1039/b304112c
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         '(C52 H50 Ag2 N4 O2 P2 2+), 2(Cl O4 -)'
_chemical_formula_sum            'C52 H50 Ag2 Cl2 N4 O10 P2'
_chemical_formula_weight         1239.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                100.930(10)
_cell_angle_beta                 100.53(2)
_cell_angle_gamma                111.470(10)
_cell_formula_units_Z            1
_cell_length_a                   10.978(2)
_cell_length_b                   11.643(2)
_cell_length_c                   12.334(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    253(2)?
_cell_measurement_theta_max      25.035
_cell_measurement_theta_min      9.682
_cell_volume                     1384.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1302
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9501
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        16.83
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'light gray'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+2.2932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                2665
_reflns_number_total             4771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304112c.txt
_cod_data_source_block           piri2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1384.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151473