2-Acetylamino-1,3,4,6-tetra-<i>O</i>-(trimethylsilyl)-2-deoxy-α-<small>D</small>-glucopyranose
Cheng, Zhao-Dong; Cui, Yan-Li; Mao, Jian-Wei; Acta Crystallographica Section E 69 (2013) o917–; doi:10.1107/S160053681301266X

data_2238117
_publ_section_title
;
 2-Acetylamino-1,3,4,6-tetra-<i>O</i>-(trimethylsilyl)-2-deoxy-\a-<small>D</small>-glucopyranose
;
_journal_coeditor_code           ZQ2199
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o917
_journal_paper_doi               10.1107/S160053681301266X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H47 N O6 Si4'
_chemical_formula_moiety         'C20 H47 N O6 Si4'
_chemical_formula_sum            'C20 H47 N O6 Si4'
_chemical_formula_weight         509.95
_chemical_name_systematic
2-Acetylamino-1,3,4,6-tetra-<i>O</i>-(trimethylsilyl)-2-deoxy-\a-<i>D</i>-glucopyranose
_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                   9.4500(7)
_cell_length_b                   12.8824(9)
_cell_length_c                   27.295(3)
_cell_measurement_reflns_used    1672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      3.16
_cell_volume                     3322.9(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9896
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.3973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                2105
_reflns_number_total             3438
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2199.cif
_cod_data_source_block           I
_cod_database_code               2238117
_cod_database_fobs_code          2238117