Methyl 6-<i>O</i>-[(<i>R</i>)-1-Carboxyethyl]-α-<small>D</small>-galactopyranoside
Eriksson, L.; Pilotti, Å.; Stenutz, R.; Widmalm, G.; Acta Crystallographica Section C 52 (1996) 2285–2287; doi:10.1107/S0108270196003411

data_2005314
_publ_section_title
;
 Methyl
 6-<i>O</i>-[(<i>R</i>)-1-Carboxyethyl]-\a-<small>D</small>-galactopyranoside
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2285
_journal_page_last               2287
_journal_paper_doi               10.1107/S0108270196003411
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H18 O8'
_chemical_formula_sum            'C10 H18 O8'
_chemical_formula_weight         266.24
_chemical_name_systematic
;
 Methyl 6-O-[(R)-1-Carboxyethyl]-\a-D-galactopyranoside
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.74(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.840(3)
_cell_length_b                   8.063(6)
_cell_length_c                   12.923(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      17.70
_cell_volume                     595.8(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'EMACS (Free Software Foundation, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE AED4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4008
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       prism
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.307
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_coef       0.027(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_obs          0.0562
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0940P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1600
_refine_ls_wR_factor_obs         0.1411
_reflns_number_observed          1516
_reflns_number_total             2045
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1291.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0940P)^2^] 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^)+(0.0940P)^2^]
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_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005314