1-Amino-<i>N</i>,<i>N</i>-dibenzyl-1,6-dideoxy-β-<small>L</small>-fructofuranose
Christopher C. Harding; David J. Watkin; David J. Hotchkiss; Joseph M.D. Cook; George W. J. Fleet; Acta Crystallographica Section E 61 (2005) o995–o997; doi:10.1107/S1600536805007324

data_2205435
_publ_section_title
1-Amino-<i>N</i>,<i>N</i>-dibenzyl-1,6-dideoxy-\b-<small>L</small>-fructofuranose
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o995
_journal_page_last               o997
_journal_paper_doi               10.1107/S1600536805007324
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H25 N1 O4'
_chemical_formula_moiety         'C20 H25 N1 O4'
_chemical_formula_sum            'C20 H25 N O4'
_chemical_formula_weight         343.42
_chemical_name_systematic
;
1-Amino-N,N-dibenzyl-1,6-dideoxy-\b-L-fructofuranose
;
_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
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                90
_cell_angle_beta                 103.8824(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8823(2)
_cell_length_b                   5.46900(10)
_cell_length_c                   15.3816(2)
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     888.70(3)
_computing_cell_refinement       'DENZO/SCALEP (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEP
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3627
_diffrn_reflns_theta_full        26.929
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         1.364
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEP; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       'block cut from needle'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2229
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000163
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.03P)^2^ + 0.09P] where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0784
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                1942
_reflns_number_total             2237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6414.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H25 N1 O4'
_cod_database_code               2205435
_cod_database_fobs_code          2205435