Methyl 6-deoxy-6-iodo-2,3-<i>O</i>-isopropylidene-α-<small>D</small>-mannopyranoside
Gültekin, Zeynep; Frey, Wolfgang; Çaylak Delibaş, Nagihan; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) o1449–o1450; doi:10.1107/S1600536813022629

data_2238578
_publ_section_title
;
 Methyl
 6-deoxy-6-iodo-2,3-<i>O</i>-isopropylidene-\a-<small>D</small>-mannopyranoside
;
_journal_coeditor_code           XU5727
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1449
_journal_page_last               o1450
_journal_paper_doi               10.1107/S1600536813022629
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H17 I O5'
_chemical_formula_moiety         'C10 H17 I O5'
_chemical_formula_sum            'C10 H17 I O5'
_chemical_formula_weight         344.14
_chemical_name_systematic
;
Methyl 6-deoxy-6-iodo-2,3-<i>O</i>-isopropylidene-\a-<i>D</i>-mannopyranoside
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 118.639(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3121(8)
_cell_length_b                   10.3911(10)
_cell_length_c                   8.3128(8)
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.79
_cell_volume                     630.15(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13656
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  0.4006
_exptl_absorpt_correction_T_min  0.1873
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.99
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.823
_refine_ls_abs_structure_details 'Flack (1983),  1811 Friedel pairs'
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_coef       0.0949(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0159P)^2^+0.0596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0425
_reflns_number_gt                3803
_reflns_number_total             3827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5727.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2238578
_cod_database_fobs_code          2238578