Inhibitors for Bacterial Cell-Wall Recycling.
Yamaguchi, Takao; Blázquez, Blas; Hesek, Dusan; Lee, Mijoon; Llarrull, Leticia I.; Boggess, Bill; Oliver, Allen G.; Fisher, Jed F.; Mobashery, Shahriar; ACS medicinal chemistry letters 3 (2012) 238–242; doi:10.1021/ml2002746

data_4505637
_publ_section_title
;
 Inhibitors for Bacterial Cell-Wall Recycling.
;
_journal_issue                   3
_journal_name_full               'ACS medicinal chemistry letters'
_journal_page_first              238
_journal_page_last               242
_journal_paper_doi               10.1021/ml2002746
_journal_volume                  3
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H32 N2 O8 S'
_chemical_formula_sum            'C30 H32 N2 O8 S'
_chemical_formula_weight         580.64
_chemical_name_common
;
3-O-Acetyl-4,6-benzylidene-1,5-N-(carbobenzyloxy)
imino-2-tosylamino-1,2,5-trideoxy-D-glucitol
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3789(2)
_cell_length_b                   12.7852(3)
_cell_length_c                   32.0596(8)
_cell_measurement_reflns_used    2719
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      51.25
_cell_measurement_theta_min      2.76
_cell_volume                     3024.53(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            17336
_diffrn_reflns_theta_full        69.40
_diffrn_reflns_theta_max         69.40
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.6356
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.6054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                3425
_reflns_number_total             5327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ml2002746_si_001.cif
_cod_data_source_block           compound_15
_cod_depositor_comments          'Adding full bibliography for 4505637.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4505637