2,3,4,5,6-Penta-<i>O</i>-acetyl-<small>D</small>-galactonic acid 1'-phenyl-2'-ethoxycarbonylvinyl ester
Kopf, Jürgen; Abeln, Dirk; Köll, Peter; Meisel, Roland; Peseke, Klaus; Acta Crystallographica Section C 50 (1994) 1335–1337; doi:10.1107/S0108270194001071

data_2009920
_publ_section_title
;
 2,3,4,5,6-Penta-<i>O</i>-acetyl-<small>D</small>-galactonic acid
 1'-phenyl-2'-ethoxycarbonylvinyl ester
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1335
_journal_page_last               1337
_journal_paper_doi               10.1107/S0108270194001071
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C27 H32 O14'
_chemical_formula_weight         580.53
_chemical_melting_point          404.0(10)
_chemical_name_systematic
;
 2,3,4,5,6-Penta-O-acetyl-D-galactonic Acid
 1'-Phenyl-2'-ethoxycarbonylvinyl Ester
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0
_cell_angle_beta                 93.790(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.7750(10)
_cell_length_b                   7.7630(10)
_cell_length_c                   16.2830(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      53.0
_cell_measurement_theta_min      41.4
_cell_volume                     1485.2(2)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'CADSHEL (Kopf, 1987)'
_computing_molecular_graphics    'SCHAKAL88 (Keller, 1986)'
_computing_publication_material  'CIF2TEX (Kopf, 1992a); FCF2FOC (Kopf,1992b)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7117
_diffrn_reflns_theta_max         76.5
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       'Transparent blocks'
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.201
_refine_ls_abs_structure_details 'Flack parameter: -0.07(13) (Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.07(13)
_refine_ls_extinction_coef       0.004000
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1994)'
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         0.430
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w=1/[\s^2^(F~o~^2^)+(0.0779P)^2^ +0.1346P]
 where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1150
_refine_ls_wR_factor_obs         0.1124
_reflns_number_observed          5921
_reflns_number_total             6233
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1135.cif
_cod_data_source_block           pk9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '403-405 K' was changed to
'404.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '403-405 K' was changed to
'404.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009920