<i>N</i>-Benzyl-1,3-dideoxy-1,3-imino-<small>L</small>-xylitol
Jenkinson, Sarah F.; Lenagh-Snow, Gabriel M. J.; Fleet, George W. J.; Thompson, Amber L.; Acta Crystallographica Section E 67 (2011) o2452–; doi:10.1107/S160053681103399X

data_2231612
_publ_section_title
;
 <i>N</i>-Benzyl-1,3-dideoxy-1,3-imino-<small>L</small>-xylitol
;
_journal_coeditor_code           LH5318
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2452
_journal_paper_doi               10.1107/S160053681103399X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H17 N1 O3'
_chemical_formula_moiety         'C12 H17 N1 O3'
_chemical_formula_sum            'C12 H17 N O3'
_chemical_formula_weight         223.27
_chemical_name_systematic
;
<i>N</i>-Benzyl-1,3-dideoxy-1,3-imino-<i>L</i>-xylitol
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2309(2)
_cell_length_b                   9.3918(4)
_cell_length_c                   19.9175(9)
_cell_measurement_reflns_used    1467
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1165.56(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       area
_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  0.065
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6149
_diffrn_reflns_theta_full        25.830
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         5.242
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       40E1(7)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9505
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.0002627
_refine_ls_shift/su_mean         0.0000318
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = modified Sheldrick, w = 1/[\s^2^(F^2^) + (0.05P)^2^ + 0.13P],
where P = [max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1022
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                1098
_reflns_number_total             1541
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5318.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H17 N1 O3'
_cod_database_code               2231612
_cod_database_fobs_code          2231612