(<i>Z</i>)-1,2:5,6-Di-<i>O</i>-isopropylidene-α-<small>D</small>-<i>ribo</i>-hexofuranos-3-ulose <i>O</i>-benzyloxime
Burkhardt, Anja; Eriksson, Lars; Widmalm, Göran; Cumpstey, Ian; Acta Crystallographica Section E 65 (2009) o633–; doi:10.1107/S1600536809006333

data_2221154
_publ_section_title
;(<i>Z</i>)-1,2:5,6-Di-<i>O</i>-isopropylidene-\a-<small>D</small>-<i>ribo</i>-hexofuranos-3-ulose
 <i>O</i>-benzyloxime
;
_journal_coeditor_code           NG2545
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o633
_journal_paper_doi               10.1107/S1600536809006333
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H25 N O6'
_chemical_formula_moiety         'C19 H25 N O6'
_chemical_formula_sum            'C19 H25 N O6'
_chemical_formula_weight         363.40
_chemical_melting_point          403.0(10)
_chemical_name_systematic
;
(<i>Z</i>)-1,2:5,6-Di-<i>O</i>-isopropylidene-\a-D-<i>ribo</i>-
hexofuranos-3-ulose <i>O</i>-benzyloxime
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.122(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8012(12)
_cell_length_b                   6.0019(5)
_cell_length_c                   13.7021(11)
_cell_measurement_reflns_used    1353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      1.9
_cell_volume                     966.64(15)
_computing_cell_refinement
'CELL in <i>IPDS Software</i> (Stoe & Cie, 1997)'
_computing_data_collection
'EXPOSE in <i>IPDS Software</i> (Stoe & Cie, 1997)'
_computing_data_reduction
'INTEGRATE in <i>IPDS Software</i> (Stoe & Cie, 1997)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material
'PLATON (Spek, 2009), XP (Siemens, 1990) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9449
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2558
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                2023
_reflns_number_total             2558
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2545.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2221154
_cod_database_fobs_code          2221154