3-<i>O</i>-Benzyl-6-<i>O</i>-benzoyl-1,2-<i>O</i>-isopropilidene-5-<i>C</i>-nitromethyl-<i>a</i>-<small>D</small>-glucofuranose
Pampín, Begoña; Valencia, Laura; Estévez, Juan C.; Estévez, Ramón J.; Acta Crystallographica Section E 65 (2009) o332–o333; doi:10.1107/S1600536808043353

data_2220956
_publ_section_title
3-<i>O</i>-Benzyl-6-<i>O</i>-benzoyl-1,2-<i>O</i>-isopropilidene-5-<i>C</i>-nitromethyl-<i>a</i>-<small>D</small>-glucofuranose
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o332
_journal_page_last               o333
_journal_paper_doi               10.1107/S1600536808043353
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C24 H27 N1 O9'
_chemical_formula_sum            'C24 H27 N O9'
_chemical_formula_weight         473.47
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5080(12)
_cell_length_b                   11.8190(16)
_cell_length_c                   21.395(3)
_cell_measurement_reflns_used    915
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.57
_cell_volume                     2404.3(6)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL ((Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD 1000'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4735
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         2692
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+1.0210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                1940
_reflns_number_total             2692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2144.cif
_cod_data_source_block           I
_cod_original_cell_volume        2404.3(5)
_cod_database_code               2220956
_cod_database_fobs_code          2220956