2-Acetamido-<i>N</i>-benzyl-1,4-imino-1,2,4-trideoxy-<small>L</small>-ribitol
Christopher C. Harding; David J. Watkin; J. S. Shane Rountree; Terry D. Butters; Mark R. Wormald; Raymond A. Dwek; George W. J. Fleet; Acta Crystallographica Section E 61 (2005) o930–o932; doi:10.1107/S1600536805006926

data_2205433
_publ_section_title
2-Acetamido-<i>N</i>-benzyl-1,4-imino-1,2,4-trideoxy-<small>L</small>-ribitol
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o930
_journal_page_last               o932
_journal_paper_doi               10.1107/S1600536805006926
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H20 N2 O3'
_chemical_formula_moiety         'C14 H20 N2 O3'
_chemical_formula_sum            'C14 H20 N2 O3'
_chemical_formula_weight         264.32
_chemical_name_systematic
;
2-Acetamido-N-benzyl-1,4-imino-1,2,4-trideoxy-L-ribitol
;
_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                 90.822(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8912(3)
_cell_length_b                   7.3504(3)
_cell_length_c                   13.6824(6)
_cell_measurement_reflns_used    1415
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     692.98(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_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  0.020
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2636
_diffrn_reflns_theta_full        25.821
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.488
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_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/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1673
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000293
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = [1-(F~o~-F~c~)^2^/36\s^2^(F~o~)]^2^/
[33.1T~0~(x)+52.7T~1~(x)+30.8T~2~(x)+12.9T~3~(x)+3.03T~4~(x)], where x =
F~c~/F~max~ and T~i~(x) are Chebychev polynomials (Watkin, 1994;
Prince, 1982)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0858
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                1499
_reflns_number_total             1681
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6412.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2205433
_cod_database_fobs_code          2205433