2-Propynyl 2,3,4,6-tetra-<i>O</i>-acetyl-α-<small>D</small>-mannopyranoside
Al-Mughaid, Hussein; Robertson, Katherine N.; Werner-Zwanziger, Ulrike; Lumsden, Michael D.; Cameron, T. Stanley; Grindley, T. Bruce; Acta Crystallographica Section C 67 (2011) o60–o63; doi:10.1107/S010827011005225X

data_2017979
_publ_section_title
;
 2-Propynyl
 2,3,4,6-tetra-<i>O</i>-acetyl-\a-<small>D</small>-mannopyranoside
;
_journal_coeditor_code           GD3372
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o60
_journal_page_last               o63
_journal_paper_doi               10.1107/S010827011005225X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H22 O10'
_chemical_formula_moiety         'C17 H22 O10'
_chemical_formula_sum            'C17 H22 O10'
_chemical_formula_weight         386.35
_chemical_name_systematic
;
2-Propynyl 2,3,4,6-tetra-<i>O</i>-acetyl-\a-D-mannopyranoside
;
_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            4
_cell_length_a                   9.6848(5)
_cell_length_b                   10.5107(5)
_cell_length_c                   20.1765(13)
_cell_measurement_reflns_used    5983
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.9
_cell_measurement_theta_min      2.9
_cell_volume                     2053.8(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11076
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2396
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0724P)^2^+0.0949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                2255
_reflns_number_total             2396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3372.cif
_cod_data_source_block           I
_cod_database_code               2017979
_cod_database_fobs_code          2017979