1,2:3,5-Bis[(4-<i>tert</i>-butylphenyl)boranediyl]-α-<small>D</small>-glucofuranose
Dabrowski, Marek; Luliński, Sergiusz; Serwatowski, Janusz; Wilmowicz, Agnieszka; Acta Crystallographica Section E 66 (2010) o3166–; doi:10.1107/S1600536810046222

data_2228507
_publ_section_title
;
 1,2:3,5-Bis[(4-<i>tert</i>-butylphenyl)boranediyl]-\a-<small>D</small>-glucofuranose
;
_journal_coeditor_code           PB2045
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3166
_journal_paper_doi               10.1107/S1600536810046222
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H34 B2 O6'
_chemical_formula_moiety         'C26 H34 B2 O6'
_chemical_formula_sum            'C26 H34 B2 O6'
_chemical_formula_weight         464.15
_chemical_melting_point          480
_chemical_name_systematic
;
1,2:3,5-Bis[(4-<i>tert</i>-butylphenyl)boranediyl]-\a-D-glucofuranose
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.103(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2372(3)
_cell_length_b                   10.1910(3)
_cell_length_c                   22.5084(7)
_cell_measurement_reflns_used    28404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.23
_cell_volume                     2499.93(13)
_computing_cell_refinement
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2005)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2005)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.6479
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \w
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47322
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         6519
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0459P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                5409
_reflns_number_total             6519
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pb2045.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2228507
_cod_database_fobs_code          2228507