Pentafluorophenyl (3<i>R</i>,4<i>R</i>,5<i>S</i>)-5-{[(3<i>R</i>,4<i>R</i>,5<i>S</i>)-5-azidomethyl-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carboxamido]methyl}-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carboxylate
Simone, Michela I.; Edwards, Alison A.; Parker, Samuel G.; Tranter, George E.; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica Section E 66 (2010) o2699–o2700; doi:10.1107/S1600536810038559

data_2227169
_publ_section_title
;
 Pentafluorophenyl
 (3<i>R</i>,4<i>R</i>,5<i>S</i>)-5-{[(3<i>R</i>,4<i>R</i>,5<i>S</i>)-5-azidomethyl-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carboxamido]methyl}-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carboxylate
;
_journal_coeditor_code           BH2308
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2699
_journal_page_last               o2700
_journal_paper_doi               10.1107/S1600536810038559
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H25 F5 N4 O9'
_chemical_formula_moiety         'C22 H25 F5 N4 O9'
_chemical_formula_sum            'C22 H25 F5 N4 O9'
_chemical_formula_weight         584.45
_chemical_melting_point          364.2
_chemical_name_systematic
;
Pentafluorophenyl
(3<i>R</i>,4<i>R</i>,5<i>S</i>)-5-{[(3<i>R</i>,4<i>R</i>,5<i>S</i>)-5-
azidomethyl-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carboxamido]methyl}-3,4-
dimethoxy-2,3,4,5-tetrahydrofuran-3-carboxylate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 102.4436(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.8973(4)
_cell_length_b                   7.90700(10)
_cell_length_c                   24.7763(5)
_cell_measurement_reflns_used    4194
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     5145.56(14)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material
'CRYSTALS (Betteridge <i>et al.</i>, 2003; Cooper <i>et al.</i>, 2010)'
_computing_structure_refinement
'CRYSTALS (Betteridge <i>et al.</i>, 2003; Cooper <i>et al.</i>, 2010)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_min         5.127
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_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416.000
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     759
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.0002536
_refine_ls_shift/su_mean         0.0000339
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + (0.12P)^2^ + 4.59P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1592
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                4160
_reflns_number_total             4754
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            bh2308.cif
_cod_data_source_block           I
_cod_original_cell_volume        5145.56(15)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2227169
_cod_database_fobs_code          2227169