Ethyl 3,6-di-<i>O</i>-benzyl-2-deoxy-<i>N</i>-phthalimido-1-thio-β-<small>D</small>-glucopyranoside
Hamark, Christoffer; Landström, Jens; Eriksson, Lars; Widmalm, Göran; Acta Crystallographica Section E 66 (2010) o3250–o3251; doi:10.1107/S1600536810047069

data_2228493
_publ_section_title
;
 Ethyl
 3,6-di-<i>O</i>-benzyl-2-deoxy-<i>N</i>-phthalimido-1-thio-\b-<small>D</small>-glucopyranoside
;
_journal_coeditor_code           NK2066
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3250
_journal_page_last               o3251
_journal_paper_doi               10.1107/S1600536810047069
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C30 H31 N O6 S'
_chemical_formula_moiety         'C30 H31 N O6 S'
_chemical_formula_sum            'C30 H31 N O6 S'
_chemical_formula_weight         533.62
_chemical_name_common
;
Ethyl 3,6-di-<i>O</i>-benzyl-2-deoxy-<i>N</i>-phthalimido-1-
thio-\b-D-glucopyranoside
;
_chemical_name_systematic
;
Ethyl 3,6-di-<i>O</i>-benzyl-2-deoxy-<i>N</i>-(1,3-dioxo-2,3-dihydro-
1H-isoindol-2-yl)-1-thio-\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                   8.53130(10)
_cell_length_b                   14.7728(2)
_cell_length_c                   21.1940(4)
_cell_measurement_reflns_used    6086
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.2643
_cell_measurement_theta_min      3.7340
_cell_volume                     2671.11(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur II with Sapphire-3 CCD'
_diffrn_measurement_method       '\w scans at differnt \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
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;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.271
_refine_ls_abs_structure_details 'Flack (1983), 2173 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0261P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                4023
_reflns_number_total             5059
_reflns_threshold_expression     I>2\s(I)
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