<i>N</i>-(2-Hydroxy-3-methoxybenzylidene)-2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-galactopyranosylamine
Sema Öztürk Yıldırım; Mehmet Akkurt; Ali Asghar Jarrahpour; Parvaneh Alvand; Orhan Büyükgüngör; Acta Crystallographica Section E 62 (2006) o3247–o3248; doi:10.1107/S1600536806025864

data_2209759
_publ_section_title
<i>N</i>-(2-Hydroxy-3-methoxybenzylidene)-2,3,4,6-tetra-<i>O</i>-acetyl-\b-<small>D</small>-galactopyranosylamine
_journal_coeditor_code           BT2124
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3247
_journal_page_last               o3248
_journal_paper_doi               10.1107/S1600536806025864
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H27 N O11'
_chemical_formula_moiety         'C22 H27 N O11'
_chemical_formula_sum            'C22 H27 N O11'
_chemical_formula_weight         481.45
_chemical_name_systematic
;
N-(2-Hydroxy-3-methoxybenzylidene)-2,3,4,6-tetra-O-acetyl-\b-D-
galactopyranosylamine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.124(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6855(7)
_cell_length_b                   7.6735(5)
_cell_length_c                   18.5577(15)
_cell_measurement_reflns_used    21812
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.21
_cell_volume                     1227.29(16)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19328
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0717P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2154
_reflns_number_total             2862
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2124.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2209759
_cod_database_fobs_code          2209759