2-Acetamido-<i>N</i>-benzyl-1,4-imino-1,2,4-trideoxy-<small>L</small>-arabinitol 0.33-hydrate
Christopher C. Harding; J.S Shane Rountree; David J. Watkin; Andrew R. Cowley; Terry D. Butters; Mark R. Wormald; Raymond A. Dwek; George W. J. Fleet; Acta Crystallographica Section E 61 (2005) o1683–o1685; doi:10.1107/S1600536805014455

data_2205885
_publ_section_title
;2-Acetamido-<i>N</i>-benzyl-1,4-imino-1,2,4-trideoxy-<small>L</small>-arabinitol
 0.33-hydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1683
_journal_page_last               o1685
_journal_paper_doi               10.1107/S1600536805014455
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H20 N2 O3, 0.33 H2 O'
_chemical_formula_moiety         'C14 H20 N2 O3, 0.33 H2 O'
_chemical_formula_sum            'C14 H20.67 N2 O3.33'
_chemical_formula_weight         270.33
_chemical_name_systematic
;
2-Acetamido-N-benzyl-1,4-imino-1,2,4-trideoxy-L-arabinitol
;
_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
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.20120(10)
_cell_length_b                   16.9571(3)
_cell_length_c                   26.3555(4)
_cell_measurement_reflns_used    5201
_cell_measurement_temperature    190
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     4112.13(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        DENZO/SCALEPACK
_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 0.995
_diffrn_measured_fraction_theta_max 0.993
_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  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9440
_diffrn_reflns_theta_full        27.023
_diffrn_reflns_theta_max         27.859
_diffrn_reflns_theta_min         2.344
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00
_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    1.310
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000285
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(F^2^) + (0.06P)^2^ + 1.13P]
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1116
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                3417
_reflns_number_total             5418
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6423.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4112.13(10)
_cod_database_code               2205885
_cod_database_fobs_code          2205885