Comparison of racemic <i>epi</i>-inosose and ({-})-<i>epi</i>-inosose
Krishnaswamy, Shobhana; Patil, Madhuri T.; Shashidhar, Mysore S.; Acta Crystallographica Section C 67 (2011) o435–o438; doi:10.1107/S0108270111039412

data_2018296
_publ_section_title
;
 Comparison of racemic <i>epi</i>-inosose and ({-})-<i>epi</i>-inosose
;
_journal_coeditor_code           SF3158
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o435
_journal_page_last               o438
_journal_paper_doi               10.1107/S0108270111039412
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H10 O6'
_chemical_formula_moiety         'C6 H10 O6'
_chemical_formula_sum            'C6 H10 O6'
_chemical_formula_weight         178.14
_chemical_name_common            'Racemic epi-inosose'
_chemical_name_systematic
;
(2<i>RS</i>,3<i>SR</i>,5<i>SR</i>,6<i>SR</i>)-<i>epi</i>-inosose
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 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                   11.1825(18)
_cell_length_b                   6.9752(12)
_cell_length_c                   8.7930(15)
_cell_measurement_reflns_used    2280
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.92
_cell_volume                     685.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3225
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.9557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.127
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         653
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                647
_reflns_number_total             653
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3158.cif
_cod_data_source_block           II
_cod_database_code               2018296
_cod_database_fobs_code          2018296