Pentafluorophenyl (3<i>R</i>,4<i>R</i>,5<i>R</i>)-5-{[(3<i>R</i>,4<i>R</i>,5<i>R</i>)-5-azidomethyl-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carbonylamino]methyl}-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carboxylate
Punzo, Francesco; Cowley, Andrew R.; Watkin, David J.; Iezzi Simone, Michela; Edwards, Alison A.; Tranter, George E.; Fleet, George W. J.; Acta Crystallographica Section E 62 (2006) o473–o475; doi:10.1107/S1600536805043205

data_2207997
_publ_section_title
;Pentafluorophenyl
 (3<i>R</i>,4<i>R</i>,5<i>R</i>)-5-{[(3<i>R</i>,4<i>R</i>,5<i>R</i>)-5-azidomethyl-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carbonylamino]methyl}-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carboxylate
;
_journal_coeditor_code           CI2001
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o473
_journal_page_last               o475
_journal_paper_doi               10.1107/S1600536805043205
_journal_volume                  62
_journal_year                    2006
_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_name_systematic
;Pentafluorophenyl
(3R,4R,5R)-5-{[(3R,4R,5R)-5-azidomethyl-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-
3-carbonylamino]methyl}-3,4-dimethoxy-2,3,4,5-tetrahydrofuran-3-carboxylate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.18471(11)
_cell_length_b                   11.04142(15)
_cell_length_c                   32.6727(5)
_cell_measurement_reflns_used    11003
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.260
_cell_measurement_theta_min      4.228
_cell_volume                     2591.91(7)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2005)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54248
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            11003
_diffrn_reflns_theta_full        68.567
_diffrn_reflns_theta_max         69.260
_diffrn_reflns_theta_min         4.228
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.8851
_exptl_absorpt_correction_T_min  0.7833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis; Oxford Diffraction, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.14
_refine_ls_abs_structure_details 'Flack (1983), 1237 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000631
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.04P)^2^ + 0.55P] where P= [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0808
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                3387
_reflns_number_total             4281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2001.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               2207997