Methyl (2'<i>R</i>,3'<i>R</i>)-6-deoxy-3,4-<i>O</i>-(2',3'-dimethoxybutane-2',3'-diyl)-2-<i>O</i>-toluene-<i>p</i>-sulfonyl-α-<small>L</small>-mannopyranoside
Barnes, John C.; Brimacombe, John S.; Connolly, Lisa M. C.; Dix, Alexander P.; Acta Crystallographica Section E 58 (2002) o224–o226; doi:10.1107/S1600536802001952

data_2200907
_publ_section_title
;Methyl
 (2'<i>R</i>,3'<i>R</i>)-6-deoxy-3,4-<i>O</i>-(2',3'-dimethoxybutane-2',3'-diyl)-2-<i>O</i>-toluene-<i>p</i>-sulfonyl-\a-<small>L</small>-mannopyranoside
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o224
_journal_page_last               o226
_journal_paper_doi               10.1107/S1600536802001952
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C20 H30 O9 S'
_chemical_formula_moiety         'C20 H30 O9 S'
_chemical_formula_sum            'C20 H30 O9 S'
_chemical_formula_weight         446.50
_chemical_melting_point          130.5(5)
_chemical_name_systematic
;
(2'R,3'R)-methyl 6-deoxy-3,4-O-(2',3'-dimethoxybutane-
2',3'-diyl)-2-O-toluene-p-sulfonyl-\a-L-mannopyranoside
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7709(3)
_cell_length_b                   14.0181(10)
_cell_length_c                   18.1744(13)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.96
_cell_volume                     2234.6(2)
_computing_cell_refinement
;
DENZO and COLLECT
;
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft,1998)
;
_computing_data_reduction
;
DENZO and COLLECT
;
_computing_molecular_graphics
;
PLUTON92 (Spek, 1992) and PLATON92 (Spek, 1992)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '9.091 pixels/mm'
_diffrn_measured_fraction_theta_full .933
_diffrn_measured_fraction_theta_max .933
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_av_sigmaI/netI    .094
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9970
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    .192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .305
_refine_diff_density_min         -.329
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .00(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          .1222
_refine_ls_R_factor_gt           .0689
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0139P)^2^+2.7542P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1042
_refine_ls_wR_factor_ref         .1217
_reflns_number_gt                3591
_reflns_number_total             5177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6017.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '130-131' was changed to '130.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '130-131' was changed to '130.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200907
_cod_database_fobs_code          2200907