Ethyl 4,6-<i>O</i>-benzylidene-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) o3249–; doi:10.1107/S1600536810047070

data_2228533
_publ_section_title
;
 Ethyl
 4,6-<i>O</i>-benzylidene-2-deoxy-<i>N</i>-phthalimido-1-thio-\b-<small>D</small>-glucopyranoside
;
_journal_coeditor_code           RZ2504
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3249
_journal_paper_doi               10.1107/S1600536810047070
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H23 N O6 S'
_chemical_formula_moiety         'C23 H23 N O6 S'
_chemical_formula_sum            'C23 H23 N O6 S'
_chemical_formula_weight         441.48
_chemical_name_common
;
Ethyl 4,6-<i>O</i>-benzylidene-2-deoxy-<i>N</i>-phthalimido-1-
thio-\b-D-glucopyranoside
;
_chemical_name_systematic
;ethyl 4,6-<i>O</i>-benzylidene-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
_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                   8.6728(6)
_cell_length_b                   9.7583(10)
_cell_length_c                   25.3102(15)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.4
_cell_volume                     2142.0(3)
_computing_cell_refinement       'CELL (Stoe & Cie, 1997)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1997)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1997)'
_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      293(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f 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  0.1101
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5120
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.274
_refine_ls_abs_structure_details 'Flack (1983), 1544 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.07(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0371P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                2352
_reflns_number_total             3734
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2504.cif
_cod_data_source_block           I
_cod_database_code               2228533
_cod_database_fobs_code          2228533