1-<i>O</i>-Acetyl-3,4,6-tri-<i>O</i>-benzyl-2-<i>C</i>-bromomethyl-2-deoxy-α-<small>D</small>-glucopyranose
Kinfe, Henok H.; Makolo, Felix L.; Phasha, Zanele H.; Acta Crystallographica Section E 69 (2013) o73–; doi:10.1107/S1600536812048453

data_2237158
_publ_section_title
;
 1-<i>O</i>-Acetyl-3,4,6-tri-<i>O</i>-benzyl-2-<i>C</i>-bromomethyl-2-deoxy-\a-<small>D</small>-glucopyranose
;
_journal_coeditor_code           HG5273
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o73
_journal_paper_doi               10.1107/S1600536812048453
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C30 H33 Br O6'
_chemical_formula_moiety         'C30 H33 Br O6'
_chemical_formula_sum            'C30 H33 Br O6'
_chemical_formula_weight         569.47
_chemical_name_systematic
;
1-<i>O</i>-Acetyl-3,4,6-tri-<i>O</i>-benzyl-2-<i>C</i>-bromomethyl-
2-deoxy-\a-<i>D</i>-glucopyranose
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5097(4)
_cell_length_b                   19.9357(11)
_cell_length_c                   24.4597(16)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100
_cell_measurement_theta_max      65.18
_cell_measurement_theta_min      4.24
_cell_volume                     2686.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT  (Bruker, 2008)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i> 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i> 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX DUO 4K-CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Incoatec Quazar Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51826
_diffrn_reflns_theta_full        66.16
_diffrn_reflns_theta_max         66.16
_diffrn_reflns_theta_min         4.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.608
_refine_ls_abs_structure_details 'Flack (1983), 1893 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+1.5950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                4177
_reflns_number_total             4637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5273.cif
_cod_data_source_block           I
_cod_database_code               2237158
_cod_database_fobs_code          2237158