1-<i>O</i>-Benzyl-β-<small>L</small>-arabinopyranose, 1-<i>O</i>-Benzyl-3,4-<i>O</i>-isopropylidene-β-<small>L</small>-arabinopyranose and 1-<i>O</i>-Benzyl-2-<i>O</i>-benzoyl-3,4-<i>O</i>-isopropylidene-β-<small>L</small>-arabinopyranose
Popek, T.; Mazurek, J.; Lis, T.; Acta Crystallographica Section C 52 (1996) 1558–1563; doi:10.1107/S0108270195016143

data_2005044
_publ_section_title
;1-<i>O</i>-Benzyl-\b-<small>L</small>-arabinopyranose,
 1-<i>O</i>-Benzyl-3,4-<i>O</i>-isopropylidene-\b-<small>L</small>-arabinopyranose
 and
 1-<i>O</i>-Benzyl-2-<i>O</i>-benzoyl-3,4-<i>O</i>-isopropylidene-\b-<small>L</small>-arabinopyranose
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1558
_journal_page_last               1563
_journal_paper_doi               10.1107/S0108270195016143
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C22 H24 O6'
_chemical_formula_weight         384.41
_chemical_name_common
;
 1-O-benzyl-2-O-benzoyl-3,4-O-isopropylidene-\b-L-arabinopyranose
;
_chemical_name_systematic
;
 1-O-benzyl-2-O-benzoyl-3,4-O-isopropylidene-\b-L-arabinopyranose
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.83(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.106(4)
_cell_length_b                   11.353(6)
_cell_length_c                   11.546(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      12
_cell_volume                     1017.0(9)
_computing_cell_refinement       'Kuma KM4 software 1987'
_computing_data_collection       'Kuma KM4 software 1987'
_computing_data_reduction        'Kuma KM4 software 1987'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measurement_device       'Kuma KM-4 automatic diffractometer'
_diffrn_measurement_method       'profile data from omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2893
_diffrn_reflns_theta_max         80
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255(2)
_exptl_crystal_density_meas      1.250
_exptl_crystal_density_method    'flotation in water solution of Pb(NO~3~)~2~'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_obs          0.0352
_refine_ls_shift/esd_max         0.030
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.07P)^2^+0.0426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1086
_refine_ls_wR_factor_obs         0.1059
_reflns_number_observed          1966
_reflns_number_total             2216
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ns1003.cif
_cod_data_source_block           III
_cod_depositor_comments
;
 Replacing the "\%beta" substring with the "\b" substring in the values
 of the _chemical_name_systematic and _chemical_name_common data items.

 Antanas Vaitkus,
 2017-03-29

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.07P)^2^+0.0426P] 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^)+(0.07P)^2^+0.0426P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005044