Crystal structure of ethyl (3aR,4R,5R,6R,7aR)-4,5-diacetoxy-6-acetoxymethyl- 2-oxy-3a,5,6,7a-tetrahydro-4H-pyrano[3,2-d]isoxazole-3-carboxylate, C~16~H~21~NO~11~
K. Peters; E.-M. Peters; B. G. Kim; T. Linker; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 21–22; doi:

data_8101703
_publ_section_title
;
Crystal structure of ethyl (3aR,4R,5R,6R,7aR)-4,5-diacetoxy-6-acetoxymethyl-
2-oxy-3a,5,6,7a-tetrahydro-4H-pyrano[3,2-d]isoxazole-3-carboxylate, 
C~16~H~21~NO~11~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              21
_journal_page_last               22
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C16 H21 N O11'
_chemical_formula_weight         403.34
_chemical_name_systematic
; 
ethyl (3aR,4R,5R,6R,7aR)-4,5-diacetoxy-6-acetoxymethyl-
2-oxy-3a,5,6,7a-tetrahydro-4H-pyrano[3,2-d]isoxazole-3-carboxylate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 101.59(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.181(1)
_cell_length_b                   11.604(2)
_cell_length_c                   10.193(1)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.4
_cell_volume                     947.9(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XDISK'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS P4'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5218
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.54
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          1.65
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          2.187
_refine_ls_shift/su_mean         0.129
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1094P)^2^+0.1010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                3982
_reflns_number_total             4331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1433.cff
_cod_data_source_block           lin18
_cod_database_code               8101703