Methyl 3,4,6-tri-<i>O</i>-acetyl-2-deoxy-2-azido-α-<small>D</small>-galactopyranosyl-(1\ρightarrow 2)-[3,4,6-tri-<i>O</i>-acetyl-2-deoxy-2-phthalimido-β-<small>D</small>-glucopyranosyl-(1\ρightarrow 3)]-4-<i>O</i>-benzoyl-α-<small>L</small>-rhamnopyranoside <i>n</i>-hexane 0.1-solvate
Färnbäck, Magnus; Söderman, Peter; Eriksson, Lars; Widmalm, Göran; Acta Crystallographica Section E 63 (2007) o1581–o1583; doi:10.1107/S1600536807009348

data_2213031
_publ_section_title
;Methyl
 3,4,6-tri-<i>O</i>-acetyl-2-deoxy-2-azido-\a-<small>D</small>-galactopyranosyl-(1\\rightarrow
 2)-[3,4,6-tri-<i>O</i>-acetyl-2-deoxy-2-phthalimido-\b-<small>D</small>-glucopyranosyl-(1\\rightarrow
 3)]-4-<i>O</i>-benzoyl-\a-<small>L</small>-rhamnopyranoside <i>n</i>-hexane
 0.1-solvate
;
_journal_coeditor_code           SU2003
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1581
_journal_page_last               o1583
_journal_paper_doi               10.1107/S1600536807009348
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C51 H56 N4 O21, 0.1C6 H14'
_chemical_formula_moiety         'C51 H56 N4 O21, 0.1(C6 H14)'
_chemical_formula_sum            'C51.6 H57.4 N4 O21'
_chemical_formula_weight         1069.62
_chemical_name_systematic
;
Methyl 3,4,6-tri-O-acetyl-2-deoxy-2-azido-\a-D-galactopyranosyl-
(1\\rightarrow2)-[3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-\b-D-
glucopyranosyl-(1\\rightarrow3)]-4-O-benzoyl-\a-L-
rhamnopyranoside n-hexane 0.1-solvate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'Manual editing of cif produced by SHELXL-97 '
_cell_angle_alpha                77.99(7)
_cell_angle_beta                 81.52(4)
_cell_angle_gamma                64.67(6)
_cell_formula_units_Z            2
_cell_length_a                   11.344(4)
_cell_length_b                   13.152(9)
_cell_length_c                   20.863(8)
_cell_measurement_reflns_used    854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.8
_cell_volume                     2746(3)
_computing_cell_refinement       'CELL in IPDS-I Software'
_computing_data_collection
'EXPOSE in IPDS-I Software (Stoe & Cie, 1997)'
_computing_data_reduction        'INTEGRATE in IPDS-I Software'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, (1996)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37967
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.273
_refine_ls_extinction_coef       0.0179(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1394
_refine_ls_number_reflns         20079
_refine_ls_number_restraints     427
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1119P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                10276
_reflns_number_total             20079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2003.cif
_cod_data_source_block           I
_cod_database_code               2213031
_cod_database_fobs_code          2213031