The Ratio between Endocyclic and Exocyclic Cleavage of Pyranoside Acetals Is Dependent upon the Anomer, the Temperature, the Aglycon Group, and the Solvent
Jennifer L. Liras; Vincent M. Lynch; Eric V. Anslyn; Journal of the American Chemical Society 119 (1997) 8191–8200; doi:10.1021/ja963807t

data_4117015
_publ_section_title
;
 The Ratio between Endocyclic and Exocyclic Cleavage of Pyranoside Acetals
 Is Dependent upon the Anomer, the Temperature, the Aglycon Group, and the
 Solvent
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8191
_journal_page_last               8200
_journal_paper_doi               10.1021/ja963807t
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C11 H20 O3'
_chemical_formula_weight         200.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.77
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.103(2)
_cell_length_b                   10.991(4)
_cell_length_c                   19.103(6)
_cell_measurement_temperature    173(2)
_cell_volume                     1071.3(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2801
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             440
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0099(25)
_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_all   1.006
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_obs          0.0476
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1095
_refine_ls_wR_factor_obs         0.0892
_reflns_number_observed          824
_reflns_number_total             1403
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963807t.cif
_cod_data_source_block           n1994
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4117015