Phenyl 2-amino-<i>N</i>,6-<i>O</i>-dibenzyl-2,3-<i>N</i>,<i>O</i>-carbonyl-2-deoxy-1-thio-β-<small>D</small>-glucopyranoside
Manabe, Shino; Ishii, Kazuyuki; Hashizume, Daisuke; Ito, Yukishige; Acta Crystallographica Section E 64 (2008) o1868–; doi:10.1107/S1600536808027189

data_2219633
_publ_section_title
;Phenyl
 2-amino-<i>N</i>,6-<i>O</i>-dibenzyl-2,3-<i>N</i>,<i>O</i>-carbonyl-2-deoxy-1-thio-\b-<small>D</small>-glucopyranoside
;
_journal_coeditor_code           IS2324
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1868
_journal_paper_doi               10.1107/S1600536808027189
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C27 H27 N O5 S'
_chemical_formula_sum            'C27 H27 N O5 S'
_chemical_formula_weight         477.56
_chemical_name_systematic
;Phenyl
 2-amino-<i>N</i>,6-<i>O</i>-dibenzyl-2,3-<i>N</i>,<i>O</i>-carbonyl-2-deoxy-1-thio-\b-<i>D</i>-glucopyranoside
;
_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                 91.494(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8166(7)
_cell_length_b                   5.7008(3)
_cell_length_c                   15.0425(9)
_cell_measurement_reflns_used    7082
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.35
_cell_volume                     1184.43(11)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection
;
CrystalClear SM (Rigaku/MSC, 2005)
;
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Rigaku AFC8 diffractometer with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7074
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.99771
_exptl_absorpt_correction_T_min  0.95865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>MULABS</i>; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.342
_refine_ls_abs_structure_details 'Flack (1983), 1983 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0942P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                3970
_reflns_number_total             4965
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2324.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2219633
_cod_database_fobs_code          2219633