2,3-Dideoxy-<small>D</small>-<i>erythro</i>-hex-2-enono-1,5-lactone and 1,4-Lactone Obtained from Tri-<i>O</i>-acetyl-<small>D</small>-glucal
Fun, H.-K.; Sivakumar, K.; Ang, H.-B.; Sam, T.-W.; Gan, E.-K.; Acta Crystallographica Section C 51 (1995) 1330–1333; doi:10.1107/S0108270194014782

data_2003673
_publ_section_title
;
 2,3-Dideoxy-<small>D</small>-<i>erythro</i>-hex-2-enono-1,5-lactone
 and 1,4-Lactone Obtained from
 Tri-<i>O</i>-acetyl-<small>D</small>-glucal
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1330
_journal_page_last               1333
_journal_paper_doi               10.1107/S0108270194014782
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C6 H8 O4'
_chemical_formula_weight         144.12
_chemical_name_systematic
;
 2,3-Dideoxy-D-erythro-hex-2-enono-1,4-lactone
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                76.92(2)
_cell_angle_beta                 75.61(2)
_cell_angle_gamma                82.17(2)
_cell_formula_units_Z            1
_cell_length_a                   4.558(1)
_cell_length_b                   4.747(1)
_cell_length_c                   8.150(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     165.78(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS (19XX)'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELX90 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 4-circle diffractometer'
_diffrn_measurement_method       '\q-2\q scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1153
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       'Transparent needles'
_exptl_crystal_F_000             76
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.184
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -1.18(150)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.946
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1153
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.950
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_obs          0.0372
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0623P)^2^ + 0.0000P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0944
_refine_ls_wR_factor_obs         0.0916
_reflns_number_observed          915
_reflns_number_total             1153
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1146.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        165.78(6)
_cod_database_code               2003673