Aziridine carboxylate from D-glucose: synthesis of polyhydroxylated piperidine, pyrrolidine alkaloids and study of their glycosidase inhibition.
Dhavale, Dilip D.; Kumar, K. S. Ajish; Chaudhari, Vinod D.; Sharma, Tarun; Sabharwal, Sushma G.; Prakashareddy, J.; Organic & biomolecular chemistry 3 (2005) 3720–3726; doi:10.1039/b509216g

data_7150274
_publ_section_title
;
 Aziridine carboxylate from D-glucose: synthesis of polyhydroxylated
 piperidine, pyrrolidine alkaloids and study of their glycosidase
 inhibition.
;
_journal_issue                   20
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3720
_journal_page_last               3726
_journal_paper_doi               10.1039/b509216g
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C26 H31 N1 O6'
_chemical_formula_sum            'C26 H31 N O6'
_chemical_formula_weight         453.52
_chemical_melting_point          97.0(10)
_chemical_name_common            idoazeridine
_chemical_name_systematic
;
idoazeridine
;
_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
_cell_angle_beta                 96.59(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.934(4)
_cell_length_b                   5.408(2)
_cell_length_c                   22.042(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1176.3(6)
_computing_cell_refinement       SAINTPLUS
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX, CCD area detector'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5045
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                2480
_reflns_number_total             3235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509216g.txt
_cod_data_source_block           test
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '96-98' was changed to '97.0(10)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1176.3(8)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7150274