Hydrogen-bonded sheets of <i>R</i>~2~^2^(10) and <i>R</i>~4~^4^(24) rings in 1-deoxy-1-morpholino-<small>D</small>-fructopyranose
Rodríguez, Ricaurte; Cobo, Justo; Nogueras, Manuel; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 63 (2007) o507–o509; doi:10.1107/S0108270107034312

data_2016158
_publ_section_title
;
 Hydrogen-bonded sheets of <i>R</i>~2~^2^(10) and <i>R</i>~4~^4^(24)
 rings in 1-deoxy-1-morpholino-<small>D</small>-fructopyranose
;
_journal_coeditor_code           GG3112
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o507
_journal_page_last               o509
_journal_paper_doi               10.1107/S0108270107034312
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H19 N O6'
_chemical_formula_moiety         'C10 H19 N O6'
_chemical_formula_sum            'C10 H19 N O6'
_chemical_formula_weight         249.26
_chemical_melting_point          420
_chemical_name_systematic
;
1-deoxy-1-morpholino-D-fructopyranose
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.598(10)
_cell_angle_beta                 90.393(12)
_cell_angle_gamma                104.834(10)
_cell_formula_units_Z            1
_cell_length_a                   5.2767(8)
_cell_length_b                   5.5375(5)
_cell_length_c                   10.2809(13)
_cell_measurement_reflns_used    1279
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.94
_cell_volume                     280.20(6)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7471
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             134
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1279
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.0939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                1163
_reflns_number_total             1279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3112.cif
_cod_data_source_block           I
_cod_original_cell_volume        280.19(6)
_cod_database_code               2016158
_cod_database_fobs_code          2016158