<i>N</i>-Benzyl-3,5-dideoxy-3,5-imino-1,2-<i>O</i>-isopropylidene-β-<small>L</small>-lyxofuranose
Edgeley, David S.; Jenkinson, Sarah F.; Lenagh-Snow, Gabriel; Rutherford, Catherine; Fleet, George W. J.; Thompson, Amber L.; Acta Crystallographica Section E 68 (2012) o2410–; doi:10.1107/S1600536812030656

data_2235910
_publ_section_title
;
 <i>N</i>-Benzyl-3,5-dideoxy-3,5-imino-1,2-<i>O</i>-isopropylidene-\b-<small>L</small>-lyxofuranose
;
_journal_coeditor_code           LH5500
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2410
_journal_paper_doi               10.1107/S1600536812030656
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H19 N1 O3'
_chemical_formula_moiety         'C15 H19 N1 O3'
_chemical_formula_sum            'C15 H19 N O3'
_chemical_formula_weight         261.32
_chemical_name_systematic
;
<i>N</i>-Benzyl-3,5-dideoxy-3,5-imino-1,2-<i>O</i>-isopropylidene-
\b-L-lyxofuranose
;
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.9544(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1674(2)
_cell_length_b                   5.75510(10)
_cell_length_c                   13.1112(3)
_cell_measurement_reflns_used    1627
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     661.67(2)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction
'DENZO and 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 0.987
_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  0.014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13110
_diffrn_reflns_theta_full        26.892
_diffrn_reflns_theta_max         27.441
_diffrn_reflns_theta_min         5.356
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9426
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1638
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.0003286
_refine_ls_shift/su_mean         0.0000306
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 22.1 34.0 17.6 5.07
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0872
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1544
_reflns_number_total             1638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5500.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C15 H19 N1 O3'
_cod_database_code               2235910
_cod_database_fobs_code          2235910