2-Bromoethyl 2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranoside
Ivan Halasz; Renata Odžak; Srđanka Tomić; Dubravka Matković-Čalogović; Acta Crystallographica Section E 61 (2005) o2644–o2645; doi:10.1107/S1600536805022555

data_2206409
_publ_section_title
;
 2-Bromoethyl
 2,3,4,6-tetra-<i>O</i>-acetyl-\b-<small>D</small>-glucopyranoside
;
_journal_coeditor_code           DN6234
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2644
_journal_page_last               o2645
_journal_paper_doi               10.1107/S1600536805022555
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H23 Br O10'
_chemical_formula_moiety         'C16 H23 Br O10'
_chemical_formula_sum            'C16 H23 Br O10'
_chemical_formula_weight         455.25
_chemical_name_systematic
;
2-Bromoethyl 2,3,4,6-tetra-O-acetyl-\b-D-glucopyranoside
;
_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                 96.391(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4153(12)
_cell_length_b                   9.8326(14)
_cell_length_c                   11.2069(19)
_cell_measurement_reflns_used    2233
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      2.8
_cell_volume                     1031.1(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Xcalibur 3 CCD area-detector'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13961
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.575
_refine_ls_abs_structure_details
'Flack & Bernardinelli (2000), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   0.005(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0929P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                3044
_reflns_number_total             3873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6234.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2206409
_cod_database_fobs_code          2206409