1,3,4-Tri-<i>O</i>-acetyl-2-<i>N</i>-(trifluoroacetyl)-β-<small>L</small>-fucose
McCutcheon, David C.; Norris, Peter; Zeller, Matthias; Acta Crystallographica Section E 70 (2014) o134–o135; doi:10.1107/S1600536813034958

data_2239029
_publ_section_title
;
 1,3,4-Tri-<i>O</i>-acetyl-2-<i>N</i>-(trifluoroacetyl)-\b-<small>L</small>-fucose
;
_journal_coeditor_code           BV2229
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o134
_journal_page_last               o135
_journal_paper_doi               10.1107/S1600536813034958
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H18 F3 N O8'
_chemical_formula_moiety         'C14 H18 F3 N O8'
_chemical_formula_sum            'C14 H18 F3 N O8'
_chemical_formula_weight         385.29
_chemical_melting_point_gt       430.5
_chemical_melting_point_lt       432.5
_chemical_name_systematic
;
1,3,4-Tri-<i>O</i>-acetyl-2-<i>N</i>-(trifluoroacetyl)-\b-<i>L</i>-fucose
;
_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_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1818(10)
_cell_length_b                   16.968(3)
_cell_length_c                   19.484(4)
_cell_measurement_reflns_used    6913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.40
_cell_volume                     1713.1(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS Smart Apex CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11394
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.090
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.170
_refine_ls_abs_structure_details
;
Flack parameter determined using 1493 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.4(3)
_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     239
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.1715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                3869
_reflns_number_total             4232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv2229sup1.cf
_cod_data_source_block           I
_cod_database_code               2239029
_cod_database_fobs_code          2239029
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.959
_shelx_hkl_checksum              87617
_shelx_res_checksum              16209
_shelxl_version_number           .2013