(3<i>R</i>,4<i>R</i>,5<i>R</i>)-5-(Acetamidomethyl)-<i>N</i>-benzyl-3,4-dihydroxytetrahydrofuran-3-carboxamide
Simone, Michela I.; Edwards, Alison A.; Cowley, Andrew R.; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica Section E 66 (2010) o2750–o2751; doi:10.1107/S1600536810039589

data_2227534
_publ_section_title
;
 (3<i>R</i>,4<i>R</i>,5<i>R</i>)-5-(Acetamidomethyl)-<i>N</i>-benzyl-3,4-dihydroxytetrahydrofuran-3-carboxamide
;
_journal_coeditor_code           HB5639
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2750
_journal_page_last               o2751
_journal_paper_doi               10.1107/S1600536810039589
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H20 N2 O5'
_chemical_formula_moiety         'C15 H20 N2 O5'
_chemical_formula_sum            'C15 H20 N2 O5'
_chemical_formula_weight         308.33
_chemical_name_systematic
;
 (3<i>R</i>,4<i>R</i>,5<i>R</i>)-5-(Acetamidomethyl)-<i>N</i>-benzyl-3,4-\
dihydroxytetrahydrofuran-3-carboxamide
;
_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                   5.4130(2)
_cell_length_b                   8.5082(2)
_cell_length_c                   32.6501(4)
_cell_measurement_reflns_used    6490
_cell_measurement_temperature    150
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2
_cell_volume                     1503.70(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12797
_diffrn_reflns_theta_full        54.307
_diffrn_reflns_theta_max         54.307
_diffrn_reflns_theta_min         5.373
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details 'Flack (1983), 681 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0002818
_refine_ls_shift/su_mean         0.0000437
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.00P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0614
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                1371
_reflns_number_total             1805
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            hb5639.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               2227534
_cod_database_fobs_code          2227534