(1R,2R,3S,4R)-1-(Acetylamino)-2,4,5-tris(acetyloxy)-1-((2S)-4-(benzyloxy)-5-oxo-2,5-dihydrofuran-2-yl)pentan-3-yl Acetate
Fitzgerald, Liam S.; O’Malley, Ciaran; Murphy, Paul V.; Molbank 2022 (2022) M1337–; doi:10.3390/M1337

data_1566572
_publ_section_title
;
 (1R,2R,3S,4R)-1-(Acetylamino)-2,4,5-tris(acetyloxy)-1-((2S)-4-(benzyloxy)-5-oxo-2,5-dihydrofuran-2-yl)pentan-3-yl
 Acetate
;
_journal_issue                   1
_journal_name_full               Molbank
_journal_page_first              M1337
_journal_paper_doi               10.3390/M1337
_journal_volume                  2022
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C26 H31 N O12'
_chemical_formula_weight         549.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.068(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1989(5)
_cell_length_b                   8.7455(4)
_cell_length_c                   15.8721(9)
_cell_measurement_reflns_used    6509
_cell_measurement_temperature    298.0(1)
_cell_measurement_theta_max      27.4360
_cell_measurement_theta_min      3.8030
_cell_volume                     1398.01(12)
_computing_cell_refinement       'crysalispro 1.171.40.69a (rigaku od, 2020)'
_computing_data_collection       'crysalispro 1.171.40.69a (rigaku od, 2020)'
_computing_data_reduction        'crysalispro 1.171.40.69a (rigaku od, 2020)'
_computing_molecular_graphics
'ORTEX - P. McArdle, J.Appl.Cryst.,1995,28,65-65.'
_computing_publication_material
'Oscail - P. McArdle, J.Appl.Cryst.,2017,50,320-326.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT - G.M.Sheldrick,Acta Crystallogr.A71(2015)3-8.'
_diffrn_ambient_temperature      298.0(1)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'xcalibur, sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.275
_diffrn_reflns_theta_min         3.470
_diffrn_source                   'fine-focus sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
crysalispro 1.171.40.69a (rigaku oxford diffraction, 2020)
empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       Plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.1(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         15990
_refine_ls_number_restraints     292
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.832
_reflns_number_gt                8178
_reflns_number_total             15990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            s5.cif
_cod_data_source_block           lsf_03_benz_ts
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1566572
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              95319
_shelx_hkl_checksum              51284