2,3,4,6-Tetra-<i>O</i>-acetyl-<i>O</i>-(<i>p</i>-<i>tert</i>-butylphenyl)-β-<small>D</small>-glucopyranoside
Ansari, Farzana Latif; Sultana, Sajida; Corrente, Andrea M.; Parvez, Masood; Acta Crystallographica Section E 62 (2006) o3139–o3141; doi:10.1107/S1600536806024573

data_2209928
_publ_section_title
2,3,4,6-Tetra-<i>O</i>-acetyl-<i>O</i>-(<i>p</i>-<i>tert</i>-butylphenyl)-\b-<small>D</small>-glucopyranoside
_journal_coeditor_code           LH2114
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3139
_journal_page_last               o3141
_journal_paper_doi               10.1107/S1600536806024573
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C24 H32 O10'
_chemical_formula_moiety         'C24 H32 O10'
_chemical_formula_sum            'C24 H32 O10'
_chemical_formula_weight         480.50
_chemical_melting_point          .411E-305
_chemical_name_common
;
2,3,4,6-Tetra-O-acetyl-O-(p-tert-butylphenyl)-\b-D-glucopyranoside
;
_chemical_name_systematic
;
2,3,4,6-Tetra-O-acetyl-O-(p-tert-butylphenyl)-\b-D-glucopyranoside
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.093(2)
_cell_length_b                   10.932(4)
_cell_length_c                   29.318(11)
_cell_measurement_reflns_used    5849
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.7
_cell_volume                     2593.8(15)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            5849
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.7
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.064P)^2^+0.45P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                2317
_reflns_number_total             3374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2114.cif
_cod_data_source_block           I
_cod_database_code               2209928
_cod_database_fobs_code          2209928