2,3,4-Tri-<i>O</i>-acetyl-β-<small>L</small>-arabinopyranosyl trichloroacetimidate
Sun, Zu-Li; Acta Crystallographica Section E 67 (2011) o454–; doi:10.1107/S1600536811002005

data_2229126
_publ_section_title
;
 2,3,4-Tri-<i>O</i>-acetyl-\b-<small>L</small>-arabinopyranosyl
 trichloroacetimidate
;
_journal_coeditor_code           JH2255
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o454
_journal_paper_doi               10.1107/S1600536811002005
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H16 Cl3 N O8'
_chemical_formula_moiety         'C13 H16 Cl3 N O8'
_chemical_formula_sum            'C13 H16 Cl3 N O8'
_chemical_formula_weight         420.62
_chemical_name_systematic
;
2,3,4-tri-<i>O</i>-acetyl-\b-L-arabinopyranosyl trichloroacetimidate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 96.796(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.384(5)
_cell_length_b                   6.7994(16)
_cell_length_c                   13.096(3)
_cell_measurement_reflns_used    2245
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.418
_cell_measurement_theta_min      2.616
_cell_volume                     1890.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4972
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.7836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.173
_refine_ls_abs_structure_details 'Flack (1983), 1334 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3239
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.9525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                2933
_reflns_number_total             3239
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2255.cif
_cod_data_source_block           I
_cod_original_cell_volume        1890.7(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2229126
_cod_database_fobs_code          2229126