<i>N</i>^1^,<i>N</i>^1^-Diethyl-<i>N</i>^2^-(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranosyl)acetamidine
Diánez, María Jesús; Estrada, María Dolores; López-Castro, Amparo; Pérez-Garrido, Simeón; Acta Crystallographica Section C 57 (2001) 1297–1298; doi:10.1107/S0108270101011465

data_2012351
_publ_section_title
<i>N</i>^1^,<i>N</i>^1^-Diethyl-<i>N</i>^2^-(2,3,4,6-tetra-<i>O</i>-acetyl-\b-<small>D</small>-glucopyranosyl)acetamidine
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1297
_journal_page_last               1298
_journal_paper_doi               10.1107/S0108270101011465
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C20 H32 N2 O9'
_chemical_formula_sum            'C20 H32 N2 O9'
_chemical_formula_weight         444.48
_chemical_melting_point          403.5(5)
_chemical_name_systematic
N^1^,N^1^-Diethyl-N^2^-(2,3,4,6-tetra-O-acetyl-\b-D-glucopyranosyl)acetamidine
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.440(2)
_cell_length_b                   27.647(5)
_cell_length_c                   8.012(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2312.5(8)
_computing_cell_refinement
'SET4 (de Boer & Duisenberg, 1984) and CELDIM in CAD-4 Software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XRAY76 (Stewart et al., 1976)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983b)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5663
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      1.28
_exptl_crystal_density_method    'flotation in nitrobenzene and acetone'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .49
_exptl_crystal_size_min          .40
_refine_diff_density_max         .57
_refine_diff_density_min         -.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.118
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          .103
_refine_ls_R_factor_obs          .069
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0904P)^2^+1.8423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .182
_reflns_number_observed          4270
_reflns_number_total             5663
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sx1111.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '403-404' was changed to '403.5(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 '403-404' was changed to '403.5(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               2012351
_cod_database_fobs_code          2012351