Benzyl 2-Acetamido-4-azido-3-<i>O</i>-benzoyl-6-<i>O</i>-(<i>tert</i>-butyldiphenylsilyl)-2,4-dideoxy-β-<small>D</small>-glucopyranoside
Barnes, J. C.; Field, R. A.; Acta Crystallographica Section C 51 (1995) 1018–1020; doi:10.1107/S0108270194012138

data_2003474
_publ_section_title
;Benzyl
 2-Acetamido-4-azido-3-<i>O</i>-benzoyl-6-<i>O</i>-(<i>tert</i>-butyldiphenylsilyl)-2,4-dideoxy-\b-<small>D</small>-glucopyranoside
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1018
_journal_page_last               1020
_journal_paper_doi               10.1107/S0108270194012138
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Crystals were grown from ethyl acetate'
_chemical_formula_sum            'C38 H42 N4 O6 Si'
_chemical_formula_weight         678.85
_chemical_name_systematic
;
Benzyl 2-acetimido-4-azido-3-O-benzyl-6-O-(tert-butyldiphenylsilyl)-
2,4-dideoxy-\b-D-glucopyranoside
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.2730(10)
_cell_length_b                   15.2730(10)
_cell_length_c                   27.399(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max
'225\% which occurred in 2 regions 90\% apart and 5\% wide at \k=0'
_cell_measurement_theta_min      2
_cell_volume                     5535.0(8)
_computing_cell_refinement       FAST-MADNESS
_computing_data_collection       FAST-MADNESS
_computing_data_reduction        FAST-MADNESS
_computing_molecular_graphics    'PLUTON (Spek, 1992a); PLATON (Spek, 1992b)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD4-FAST system'
_diffrn_measurement_method       'Area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18978
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.171
_refine_ls_abs_structure_Flack   -0.09(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.562
_refine_ls_goodness_of_fit_obs   0.635
_refine_ls_hydrogen_treatment    'H atoms were refined using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5420
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.605
_refine_ls_restrained_S_obs      0.634
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         0.058
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.1000P)^2^] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1141
_refine_ls_wR_factor_obs         0.0919
_reflns_number_observed          3333
_reflns_number_total             5421
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1129.cif
_cod_data_source_block           raf94
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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:

'_refine_ls_weighting_scheme' value '
calc w = 1/[\s^2^(F~o~^2^)+(0.1000P)^2^] where P =
(F~o~^2^+2F~c~^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^(F~o~^2^)+(0.1000P)^2^] where P =
(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003474