3,3'-Dihydroxy-6,6'-bis(hydroxymethyl)-2,2'-(pentane-1,1-diyl)di-4<i>H</i>-pyran-4-one
Liu, Mu-Song; Hu, Pan-Pan; Zhou, Tao; Acta Crystallographica Section E 68 (2012) o1064–; doi:10.1107/S1600536812010276

data_2234147
_publ_section_title
;
 3,3'-Dihydroxy-6,6'-bis(hydroxymethyl)-2,2'-(pentane-1,1-diyl)di-4<i>H</i>-pyran-4-one
;
_journal_coeditor_code           CV5255
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1064
_journal_paper_doi               10.1107/S1600536812010276
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C17 H20 O8'
_chemical_formula_sum            'C17 H20 O8'
_chemical_formula_weight         352.33
_chemical_name_common
;
6,6'-(Pentane-1,1-diyl)bis(5-hydroxy-2-(hydroxymethyl)-4<i>H</i>-pyran-4-one)
;
_chemical_name_systematic
;
3,3'-Dihydroxy-6,6'-bis(hydroxymethyl)-2,2'-(pentane-1,1-diyl)di-
4<i>H</i>-pyran-4-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.9930(10)
_cell_angle_beta                 86.689(2)
_cell_angle_gamma                66.6220(10)
_cell_formula_units_Z            2
_cell_length_a                   6.4234(3)
_cell_length_b                   9.2394(4)
_cell_length_c                   15.8494(7)
_cell_measurement_reflns_used    6451
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.3
_cell_volume                     850.22(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID/ZJUG'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8442
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_correction_T_min  0.9380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.2871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                2907
_reflns_number_total             3840
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5255.cif
_cod_data_source_block           I
_cod_database_code               2234147
_cod_database_fobs_code          2234147