6-Methyl-2-pyridyl <i>N</i>-acetyl-1-thio-β-<small>D</small>-glucosaminide methanol monosolvate
Chen, Bo; Guo, Miao; Jin, Wei-Hua; Wang, Yan-Wei; Liang, Hong-Ze; Acta Crystallographica Section E 66 (2010) o2561–; doi:10.1107/S1600536810036238

data_2228112
_publ_section_title
;
 6-Methyl-2-pyridyl
 <i>N</i>-acetyl-1-thio-\b-<small>D</small>-glucosaminide methanol
 monosolvate
;
_journal_coeditor_code           XU5024
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2561
_journal_paper_doi               10.1107/S1600536810036238
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H20 N2 O5 S, C H4 O'
_chemical_formula_moiety         'C14 H20 N2 O5 S, C H4 O'
_chemical_formula_sum            'C15 H24 N2 O6 S'
_chemical_formula_weight         360.42
_chemical_name_systematic
;
6-Methyl-2-pyridyl <i>N</i>-acetyl-1-thio-\b-D-glucosaminide
methanol monosolvate
;
_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                   7.3841(15)
_cell_length_b                   14.041(3)
_cell_length_c                   17.038(4)
_cell_measurement_reflns_used    12040
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      1.88
_cell_volume                     1766.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1606
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12687
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.88
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.699
_refine_ls_abs_structure_details 'Flack (1983), 1334 Fiedel pairs'
_refine_ls_abs_structure_Flack   0.01(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1077P)^2^+0.7600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                2997
_reflns_number_total             3173
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5024.cif
_cod_data_source_block           I
_cod_original_cell_volume        1766.5(6)
_cod_database_code               2228112
_cod_database_fobs_code          2228112