1,2-<i>O</i>-Isopropylidene-β-<small>D</small>-<i>lyxo</i>-furanose
Doboszewski, Bogdan; Nazarenko, Alexander Y.; IUCrData 5 (2020) x201630–; doi:10.1107/S2414314620016302

data_1559847
_publ_section_title
;
 1,2-<i>O</i>-Isopropylidene-\b-<small>D</small>-<i>lyxo</i>-furanose
;
_journal_coeditor_code           ZQ4044
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x201630
_journal_paper_doi               10.1107/S2414314620016302
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C8 H14 O5'
_chemical_formula_moiety         'C8 H14 O5'
_chemical_formula_sum            'C8 H14 O5'
_chemical_formula_weight         190.19
_chemical_name_systematic
;
1,2-<i>O</i>-Isopropylidene-\b-D-<i>lyxo</i>-furanose
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9196(3)
_cell_length_b                   7.3562(4)
_cell_length_c                   21.1126(12)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.33
_cell_measurement_theta_min      2.93
_cell_volume                     919.36(9)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009), Mercury (Macrae <i>et
al.</i>,  2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20693
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         37.766
_diffrn_reflns_theta_min         2.932
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.433
_exptl_crystal_size_min          0.369
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.304
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1496 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.0319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                4094
_reflns_number_total             4938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4044sup1.cif
_cod_data_source_block           I
_cod_database_code               1559847
_cod_database_fobs_code          1559847
_shelx_hkl_checksum              84659
_shelx_res_checksum              75296