(1<i>R</i>,5<i>S</i>,8<i>R</i>)-1,8-Dihydroxy-6-oxa-3-azabicyclo[3.2.1]octan-2-one
Punzo, Francesco; Watkin, David J.; Iezzi Simone, Michela; Fleet, George W. J.; Acta Crystallographica Section E 60 (2004) o2315–o2317; doi:10.1107/S1600536804028983

data_2204805
_publ_section_title
(1<i>R</i>,5<i>S</i>,8<i>R</i>)-1,8-Dihydroxy-6-oxa-3-azabicyclo[3.2.1]octan-2-one
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2315
_journal_page_last               o2317
_journal_paper_doi               10.1107/S1600536804028983
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C6 H9 N1 O4'
_chemical_formula_moiety         'C6 H9 N1 O4'
_chemical_formula_sum            'C6 H9 N O4'
_chemical_formula_weight         159.14
_chemical_name_systematic
;
(1R,5S,8R)-1,8-Dihydroxy-6-oxa-3-azabicyclo[3.2.1]octan-2-one
;
_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                   5.96240(10)
_cell_length_b                   10.5889(2)
_cell_length_c                   10.7089(2)
_cell_measurement_reflns_used    1160
_cell_measurement_temperature    190
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     676.11(2)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1981
_diffrn_reflns_theta_full        29.4
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         5.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       16E1(4)
_refine_ls_extinction_method
'Larson (1970). Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1158
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method: SHELXL97 (Sheldrick, 1997);
w = 1/[\s^2^(F*) + 0.035p^2^ + 0.136p]
where p = 0.333max(Fo^2^,0) + (1-0.333)/Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.069
_refine_ls_wR_factor_gt          0.069
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                1158
_reflns_number_total             1158
_reflns_threshold_expression     'no I/\s(I) cutoff'
_cod_data_source_file            tk6196.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C6 H9 N1 O4'
_cod_database_code               2204805
_cod_database_fobs_code          2204805