1,3:4,6-Di-<i>O</i>-benzylidene-<i>N</i>-cinnamyl-2,5-dideoxy-2,5-imino-<small>L</small>-iditol
Yu, Chu-Yi; Fu, Ying; Acta Crystallographica Section E 62 (2006) o3115–o3116; doi:10.1107/S1600536806024494

data_2209691
_publ_section_title
1,3:4,6-Di-<i>O</i>-benzylidene-<i>N</i>-cinnamyl-2,5-dideoxy-2,5-imino-<small>L</small>-iditol
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3115
_journal_page_last               o3116
_journal_paper_doi               10.1107/S1600536806024494
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C29 H27 N O5'
_chemical_formula_moiety         'C29 H27 N O5'
_chemical_formula_sum            'C29 H27 N O5'
_chemical_formula_weight         469.52
_chemical_melting_point          387
_chemical_name_common
(1,3;4,6-Di-O-benzylidene-2,5-dodeoxy-2,5-imino-L-iditol)-N-cinnamide
_chemical_name_systematic
;
1,3:4,6-Di-O-benzylidene-2,5-dideoxy-2,5-imino-N-cinnamyl-L-iditol
;
_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                 98.653(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.373(5)
_cell_length_b                   5.7653(18)
_cell_length_c                   17.964(6)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.5
_cell_volume                     1369.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8139
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Jacobson, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2777
_reflns_number_total             3555
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2041.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2209691
_cod_database_fobs_code          2209691