(–)-<i>epi</i>-Inosose-2
Hosomi, Hiroyuki; Ohba, Shigeru; Ogawa, Seiichiro; Takahashi, Atsushi; Acta Crystallographica Section C 56 (2000) e584–e585; doi:10.1107/S0108270100015092

data_2011649
_publ_section_title
;
 (--)-<i>epi</i>-Inosose-2
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e584
_journal_page_last               e585
_journal_paper_doi               10.1107/S0108270100015092
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C6 H10 O6'
_chemical_formula_sum            'C6 H10 O6'
_chemical_formula_weight         178.14
_chemical_name_common            (-)-epi-inosose
_chemical_name_systematic
;
(-)-2L-(2,3,4,6/5)-2,3,4,5,6-pentahydroxycyclohexanone
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.197(2)
_cell_length_b                   8.932(2)
_cell_length_c                   6.976(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      13.9
_cell_volume                     697.7(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
;TEXSAN
(Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .005
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2250
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .155
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .15
_refine_diff_density_max         .30
_refine_diff_density_min         -.16
_refine_ls_extinction_coef       .027(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2151
_refine_ls_R_factor_gt           .024
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0417P)^2^+0.0965P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .068
_reflns_number_gt                2086
_reflns_number_total             2151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0445.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011649
_cod_database_fobs_code          2011649