3,5-Dihydroxy-2-hydroxymethyl-4<i>H</i>-pyran-4-one
Yao, Guang-Min; Wang, Yu-Bo; Wang, Li-Quan; Qin, Guo-Wei; Acta Crystallographica Section E 61 (2005) o1403–o1405; doi:10.1107/S1600536805011633

data_2205696
_publ_section_title
;
 3,5-Dihydroxy-2-hydroxymethyl-4<i>H</i>-pyran-4-one
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1403
_journal_page_last               o1405
_journal_paper_doi               10.1107/S1600536805011633
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H6 O5'
_chemical_formula_moiety         'C6 H6 O5'
_chemical_formula_sum            'C6 H6 O5'
_chemical_formula_weight         158.11
_chemical_melting_point          460
_chemical_name_common            '3-hydroxykojic acid'
_chemical_name_systematic        3,5-dihydroxy-2-hydroxymethyl-4H-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
_audit_creation_method           SHELXL97
_cell_angle_alpha                93.026(2)
_cell_angle_beta                 109.337(2)
_cell_angle_gamma                109.787(2)
_cell_formula_units_Z            4
_cell_length_a                   8.2045(9)
_cell_length_b                   8.9704(10)
_cell_length_c                   9.6826(10)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.108
_cell_measurement_theta_min      4.911
_cell_volume                     621.71(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000) '
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 2000)'
_computing_molecular_graphics
;
'ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia, 1997)
and CAMERON (Watkin et al., 1993) '
;
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3405
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.513
_exptl_crystal_size_mid          0.502
_exptl_crystal_size_min          0.385
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1098P)^2^+0.1959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                2007
_reflns_number_total             2387
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6212.cif
_cod_data_source_block           I
_cod_database_code               2205696
_cod_database_fobs_code          2205696