Comparison of the two anomers of methyl 2-(<i>N</i>-benzylamino)-2,3-dideoxy-4,6-<i>O</i>-phenylmethylene-3-<i>C</i>-phenylsulfonyl-<small>D</small>-glucopyranoside
Suresh, Cheravakkattu G.; Ravindran, Bindu; Rao, K. Narasimha; Pathak, Tanmaya; Acta Crystallographica Section C 56 (2000) 1030–1032; doi:10.1107/S0108270100007344

data_2011289
_publ_section_title
;Comparison of the two anomers of methyl
 2-(<i>N</i>-benzylamino)-2,3-dideoxy-4,6-<i>O</i>-phenylmethylene-3-<i>C</i>-phenylsulfonyl-<small>D</small>-glucopyranoside
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1030
_journal_page_last               1032
_journal_paper_doi               10.1107/S0108270100007344
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C27 H29 N O6 S'
_chemical_formula_sum            'C27 H29 N O6 S'
_chemical_formula_weight         495.57
_chemical_name_systematic
;
  Methyl 2-N-Benzylamino -2,3-dideoxy -4,6-O-(phenyl methylene)-
  3-C-phenylsulfonyl a\-D-glucopyranoside
;
_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                 91.360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.418(2)
_cell_length_b                   8.880(6)
_cell_length_c                   13.560(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      10.0
_cell_volume                     1254.1(9)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1993)'
_computing_data_reduction        'NRCVAX DATRD2 (Gabe et al., 1989)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLUTO (Motherwell \& Clegg, 1978)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0172
_diffrn_reflns_av_sigmaI/netI    .0175
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2810
_diffrn_reflns_theta_max         75.62
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        .1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_max  .687
_exptl_absorpt_correction_T_min  .668
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North et al (1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             524
_exptl_crystal_size_max          .80
_exptl_crystal_size_mid          .31
_exptl_crystal_size_min          .25
_refine_diff_density_max         .253
_refine_diff_density_min         -.344
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .00(2)
_refine_ls_extinction_coef       .0119(8)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         2667
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          .0347
_refine_ls_R_factor_gt           .0333
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^)+( 0.0620P)^2^+0.1489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0927
_refine_ls_wR_factor_ref         .0904
_reflns_number_gt                2563
_reflns_number_total             2667
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1104.cif
_cod_data_source_block           Ia
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[s^2^(Fo^2^)+(
0.0620P)^2^+0.1489P] 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^)+( 0.0620P)^2^+0.1489P] 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               2011289
_cod_database_fobs_code          2011289