Crystal structure of benzyl 2,3-di-O-acetyl-4,6-cyclo-4,6-dideoxy-β-D-galactopyranosyl-(1-4)-2,3,6- tri-O-acetyl-β-D-glucopyranoside, C29H36O14
Wolfgang Frey; Robert Sardzik; Volker Jäger; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 259–; doi:

data_8102291
_publ_section_title
;
 Crystal structure of benzyl
 2,3-di-O-acetyl-4,6-cyclo-4,6-dideoxy-\b-D-galactopyranosyl-(1-4)-2,3,6-
 tri-O-acetyl-\b-D-glucopyranoside, C29H36O14
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              259
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C29 H36 O14'
_chemical_formula_sum            'C29 H36 O14'
_chemical_formula_weight         608.58
_chemical_name_systematic
'benzyl 2,3-di-O-acetyl-4,6-cyclo-4,6-dideoxy-b-D-galactopyranosyl-(1->4)-2,3,6-tri-O-acetyl-b-D-glucopyranoside'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 97.738(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.475(5)
_cell_length_b                   8.157(2)
_cell_length_c                   18.115(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     3290.8(12)
_computing_cell_refinement       'Siemens P3/PC Data Collection System'
_computing_data_collection       'Siemens P3/PC Data Collection System'
_computing_data_reduction        'SHELXTL-plus, XDISK (Sheldrick, 1991)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nicolet P3'
_diffrn_measurement_method       Wyckoff-Scan
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7382
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.9(12)
_refine_ls_extinction_coef       0.0030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+1.1268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                5247
_reflns_number_total             7199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2276.cff
_cod_data_source_block           wf1366rs
_cod_original_cell_volume        3290.9(12)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               8102291