<i>N</i>-<small>D</small>-Glucopyranosyl-<i>S</i>-phenylsulfenamide: Structure and Evaluation as a Novel β-Glucosidase Inhibitor
Lee, C. K.; Linden, A.; Vasella, A.; Acta Crystallographica Section C 51 (1995) 1906–1910; doi:10.1107/S0108270195005944

data_2003870
_publ_section_title
;
 <i>N</i>-<small>D</small>-Glucopyranosyl-<i>S</i>-phenylsulfenamide:
 Structure and Evaluation as a Novel \b-Glucosidase Inhibitor
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1906
_journal_page_last               1910
_journal_paper_doi               10.1107/S0108270195005944
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H25 N O9 S'
_chemical_formula_sum            'C20 H25 N O9 S'
_chemical_formula_weight         455.48
_chemical_name_systematic
' 2,3,4,6-tetra-O-acetyl-N-\b-D-glucopyranosyl-S-phenylsulfenamide'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.782(1)
_cell_length_b                   29.581(2)
_cell_length_c                   5.502(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      11.5
_cell_volume                     2243.1(12)
_diffrn_ambient_temperature      173.0(10)
_diffrn_measurement_device       'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7392
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.40
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.27
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_refine_ls_abs_structure_details
;
?
;
_refine_ls_abs_structure_Flack   0.09(12)
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.505
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_obs          0.0452
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+(0.005F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0450
_refine_ls_wR_factor_obs         0.0416
_reflns_number_observed          3817
_reflns_number_total             5143
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            bm1001.cif
_cod_data_source_block           VS9207
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+(0.005F~o~)^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+(0.005F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2243.0(10)
_cod_original_formula_sum        'C20 H25 N O9 S '
_cod_database_code               2003870