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_2011290
_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 b\-D-glucopyranoside
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                100.84(2)
_cell_angle_beta                 98.61(2)
_cell_angle_gamma                89.430(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3190(10)
_cell_length_b                   13.197(2)
_cell_length_c                   5.750(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.0
_cell_measurement_theta_min      29.5
_cell_volume                     612.9(2)
_computing_cell_refinement       'Molecular Diffractometer Control Software'
_computing_data_collection
;
Molecular Diffractometer Control Software
 (Molecular Structure Corporation, 1991)
;
_computing_data_reduction        'Molecular Diffractometer Control Software'
_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       AFC7S
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0517
_diffrn_reflns_av_sigmaI/netI    .0081
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2739
_diffrn_reflns_theta_max         70.09
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        .2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  .7223
_exptl_absorpt_correction_T_min  .7090
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Weber(1969)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular flakes'
_exptl_crystal_F_000             262
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .06
_refine_diff_density_max         .204
_refine_diff_density_min         -.306
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .00(4)
_refine_ls_extinction_coef       .100(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.104
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         2425
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          .0696
_refine_ls_R_factor_gt           .0694
_refine_ls_shift/esd_mean        .001
_refine_ls_shift/su_max          -.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w  = 1/[s^2^(Fo^2^)+(0.1392P)^2^+0.4772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .2029
_refine_ls_wR_factor_ref         .2025
_reflns_number_gt                2407
_reflns_number_total             2425
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1104.cif
_cod_data_source_block           Ib
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

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^)+(0.1392P)^2^+0.4772P] 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^)+(0.1392P)^2^+0.4772P] 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               2011290