Synthesis and the crystal structure of dimeric 1-hydroxyhexane-2,3-dione and the spectral characteristics of a model acireductone
Trzewik, Bartosz; Chruszcz-Lipska, Katarzyna; Miłaczewska, Anna; Opalińska-Piskorz, Joanna; Karcz, Robert; Gryboś, Robert; Oszajca, Marcin; Luberda-Durnaś, Katarzyna; Łasocha, Wiesław; Fitch, Andy; Sulikowski, Bogdan; Borowski, Tomasz; New J. Chem. 40 (2016) 9291–; doi:10.1039/C6NJ00562D

data_7055754
_publ_section_title
;
 Synthesis and the crystal structure of dimeric 1-hydroxyhexane-2,3-dione
 and the spectral characteristics of a model acireductone
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              9291
_journal_paper_doi               10.1039/C6NJ00562D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C12 H20 O6'
_chemical_formula_sum            'C12 H20 O6'
_chemical_formula_weight         260.3
_chemical_name_systematic
;
1,1'-[4-hydroxy-2-(hydroxymethyl)-1,3-dioxolane-2,4-diyl]di(butan-1-one)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2016-02-16 deposited with the CCDC.
2016-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.0587(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.46953(4)
_cell_length_b                   25.01189(17)
_cell_length_c                   10.72878(9)
_cell_measurement_temperature    293
_cell_volume                     1350.466(19)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'synchrotron - ID31 beamline'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40087
_exptl_absorpt_coefficient_mu    0.04
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2802
_exptl_crystal_F_000             560
_pd_char_colour                  colourless
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        25.000
_pd_meas_2theta_range_min        0.502
_pd_meas_number_of_points        12250
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        25
_pd_proc_2theta_range_min        0.502
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0401
_pd_proc_ls_prof_wR_expected     0.0259
_pd_proc_ls_prof_wR_factor       0.0510
_refine_ls_goodness_of_fit_all   1.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    88
_refine_ls_number_parameters     79
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.0412
_refine_ls_shift/su_mean         0.0025
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0873
_refine_ls_wR_factor_gt          0.0834
_cod_data_source_file            c6nj00562d2.cif
_cod_data_source_block           acireduct_powder
_cod_depositor_comments
'Adding full bibliography for 7055754--7055755.cif.'
_cod_original_cell_volume        1350.467(19)
_cod_database_code               7055754
_publcif_datablock.id            {526af255-4200-42ec-9dd2-cfddfe0438de}