Methyl 6-deoxy-6-iodo-α-<small>D</small>-galactoside
Gulab, Shivali A.; Cheng, Janice M. H.; Timmer, Mattie S. M.; Stocker, Bridget L.; Gainsford, Graeme J.; Acta Crystallographica Section E 66 (2010) o1724–; doi:10.1107/S1600536810022786

data_2226584
_publ_section_title
;
 Methyl 6-deoxy-6-iodo-\a-<small>D</small>-galactoside
;
_journal_coeditor_code           LH5062
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1724
_journal_paper_doi               10.1107/S1600536810022786
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H13 I O5'
_chemical_formula_moiety         'C7 H13 I O5'
_chemical_formula_sum            'C7 H13 I O5'
_chemical_formula_weight         304.08
_chemical_name_common
;
Methyl 6-deoxy-6-iodo-\a-D-galactoside
;
_chemical_name_systematic
;
Methyl 6-deoxy-6-iodo-\a-D-galactoside
;
_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                   5.7745(2)
_cell_length_b                   7.9055(3)
_cell_length_c                   22.1835(7)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      34.16
_cell_measurement_theta_min      2.58
_cell_volume                     1012.68(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction
;
SAINT and SADABS (Bruker, 2005)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), Mercury (Macrae <i>et al.</i>,  2008)
and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      111(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30359
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         35.03
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.777
_refine_ls_abs_structure_details 'Flack (1983), 1653 Friedel pairs'
_refine_ls_abs_structure_Flack   0.002(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0236P)^2^+0.4353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                3930
_reflns_number_total             4062
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lh5062.cif
_cod_data_source_block           I
_cod_database_code               2226584
_cod_database_fobs_code          2226584