(3<i>R</i>,3a<i>S</i>,6<i>R</i>,6a<i>R</i>)-3-(1-Nitroethyl)perhydrofuro[3,2-<i>b</i>]furan-3,6-diol
Zhang, Jing-Yu; Yang, Jing; Acta Crystallographica Section E 66 (2010) o1704–; doi:10.1107/S1600536810022774

data_2226550
_publ_section_title
;
 (3<i>R</i>,3a<i>S</i>,6<i>R</i>,6a<i>R</i>)-3-(1-Nitroethyl)perhydrofuro[3,2-<i>b</i>]furan-3,6-diol
;
_journal_coeditor_code           JH2141
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1704
_journal_paper_doi               10.1107/S1600536810022774
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H13 N O6'
_chemical_formula_moiety         'C8 H13 N O6'
_chemical_formula_sum            'C8 H13 N O6'
_chemical_formula_weight         219.19
_chemical_name_systematic
;
(3<i>R</i>,3a<i>S</i>,6<i>R</i>,6a<i>R</i>)-
3-(1-Nitroethyl)perhydrofuro[3,2-<i>b</i>]furan-3,6-diol
;
_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                 97.077(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.959(4)
_cell_length_b                   5.525(3)
_cell_length_c                   12.384(6)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.5035
_cell_measurement_theta_min      2.9495
_cell_volume                     472.5(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'phi and 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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2416
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            needlelike
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.194
_refine_ls_abs_structure_Flack   1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         932
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0843P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                743
_reflns_number_total             935
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2141.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P2 1'
_cod_database_code               2226550
_cod_database_fobs_code          2226550