Methyl 2-acetamido-2-deoxy-β-<small>D</small>-glucopyranoside dihydrate and methyl 2-formamido-2-deoxy-β-<small>D</small>-glucopyranoside
Hu, Xiaosong; Zhang, Wenhui; Oliver, Allen G.; Serianni, Anthony S.; Acta Crystallographica Section C 67 (2011) o146–o150; doi:10.1107/S0108270111009061

data_2018030
_publ_section_title
;
 Methyl 2-acetamido-2-deoxy-\b-<small>D</small>-glucopyranoside
 dihydrate and methyl
 2-formamido-2-deoxy-\b-<small>D</small>-glucopyranoside
;
_journal_coeditor_code           FA3249
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o146
_journal_page_last               o150
_journal_paper_doi               10.1107/S0108270111009061
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H17 N O6 , H2 O'
_chemical_formula_moiety         'C9 H17 N O6, H2 O'
_chemical_formula_sum            'C9 H19 N O7'
_chemical_formula_weight         253.25
_chemical_name_systematic
;
Methyl 2-acetamido-2-deoxy-\b-D-glucopyranoside dihydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   4.68860(10)
_cell_length_b                   14.4501(3)
_cell_length_c                   34.7880(7)
_cell_measurement_reflns_used    3464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.33
_cell_measurement_theta_min      2.54
_cell_volume                     2356.91(8)
_computing_cell_refinement       'SAINT (Bruker Nonius, 2009)'
_computing_data_collection       'APEX2 (Bruker Nonius, 2009)'
_computing_data_reduction        'SAINT (Bruker Nonius, 2009)'
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and POV-Ray (Cason, 2003)
;
_computing_publication_material
;
XCIF (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w and \f'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            21482
_diffrn_reflns_theta_full        69.66
_diffrn_reflns_theta_max         69.66
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.7597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.264
_refine_ls_abs_structure_details
;
The configuration was determined based on the known handedness of the
chiral C atoms within the structure
;
_refine_ls_abs_structure_Flack   -0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4311
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.2362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3722
_reflns_number_total             4311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3249.cif
_cod_data_source_block           I
_cod_database_code               2018030
_cod_database_fobs_code          2018030