1,2,3,4-Tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranuronic acid monohydrate at 120K and anhydrous 1,2,3,4-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranose at 292K
Baddeley, Thomas C.; Howie, R. Alan; Skakle, Janet M. S.; Wardell, James L.; Acta Crystallographica Section C 61 (2005) o711–o714; doi:10.1107/S0108270105034979

data_2015156
_publ_section_title
;
 1,2,3,4-Tetra-<i>O</i>-acetyl-\b-<small>D</small>-glucopyranuronic
 acid monohydrate at 120K and anhydrous
 1,2,3,4-tetra-<i>O</i>-acetyl-\b-<small>D</small>-glucopyranose at
 292K
;
_journal_coeditor_code           GG1287
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o711
_journal_page_last               o714
_journal_paper_doi               10.1107/S0108270105034979
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H20 O10'
_chemical_formula_moiety         'C14 H20 O10'
_chemical_formula_sum            'C14 H20 O10'
_chemical_formula_weight         348.30
_chemical_melting_point          .403E-305
_chemical_name_common            1,2,3,4-Tetra-O-acetyl-beta-D-glucose
_chemical_name_systematic
;
1,2,3,4-Tetra-O-acetyl-beta-D-glucopyranose
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4830(8)
_cell_length_b                   12.6536(12)
_cell_length_c                   15.1455(14)
_cell_measurement_reflns_used    4864
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.245
_cell_measurement_theta_min      2.689
_cell_volume                     1817.4(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21264
_diffrn_reflns_theta_full        32.62
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0739P)^2^+0.0408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                1921
_reflns_number_total             3702
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1287.cif
_cod_data_source_block           II
_cod_database_code               2015156
_cod_database_fobs_code          2015156