Crystal structure of 6-deoxy-α-<small>L</small>-psicofuranose
Yoshihara, Akihide; Ishii, Tomohiko; Kamakura, Tatsuya; Taguchi, Hiroaki; Fukada, Kazuhiro; Acta Crystallographica Section E 71 (2015) o993–o994; doi:10.1107/S2056989015022215

data_2241365
_publ_section_title
;
 Crystal structure of 6-deoxy-\a-<small>L</small>-psicofuranose
;
_journal_coeditor_code           IS5433
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o993
_journal_page_last               o994
_journal_paper_doi               10.1107/S2056989015022215
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H12 O5'
_chemical_formula_moiety         'C6 H12 O5'
_chemical_formula_sum            'C6 H12 O5'
_chemical_formula_weight         164.16
_chemical_name_systematic
;
6-Deoxy-\a-<i>L</i>-psicofuranose
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.7853(3)
_cell_length_b                   8.9442(5)
_cell_length_c                   14.3528(8)
_cell_measurement_reflns_used    7546
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      3.08
_cell_volume                     742.68(7)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2009)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2009)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2009)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2014)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>Il Milione</i> (Burla <i>et al</i>., 2012)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13299
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.193
_diffrn_reflns_theta_min         5.829
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.14
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 521 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_coef       0.0144(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0207P)^2^+0.1732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                1330
_reflns_number_total             1358
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is5433sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        742.69(7)
_cod_database_code               2241365
_cod_database_fobs_code          2241365
_shelx_hkl_checksum              28384
_shelx_res_checksum              96182