(6<i>S</i>)-8-<i>C</i>-Chloro-6,7,8-trideoxy-1,2:3,4-di-<i>O</i>-isopropylidene-α-<small>D</small>-<i>galacto</i>-octa-6,7-dienopyranose
Horton, D.; Liu, Q.; Luck, R. L.; Silverton, J. V.; Acta Crystallographica Section C 53 (1997) 236–238; doi:10.1107/S0108270196012851

data_2005944
_publ_section_title
(6<i>S</i>)-8-<i>C</i>-Chloro-6,7,8-trideoxy-1,2:3,4-di-<i>O</i>-isopropylidene-\a-<small>D</small>-<i>galacto</i>-octa-6,7-dienopyranose
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              236
_journal_page_last               238
_journal_paper_doi               10.1107/S0108270196012851
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C14 H19 Cl O5'
_chemical_formula_sum            'C14 H19 Cl O5'
_chemical_formula_weight         302.76
_chemical_melting_point          115.15(15)
_chemical_name_systematic
;
(6S)-8-C-Chloro-6,7,8-trideoxy-1,1:3,4-di-O-isopropylidene-\a-D-galacto-
oct-6,7-dienopyranose
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.79(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.720(1)
_cell_length_b                   9.764(1)
_cell_length_c                   10.643(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296
_cell_measurement_theta_max      18
_cell_measurement_theta_min      11
_cell_volume                     768.0(2)
_computing_cell_refinement       'CAD-4F software'
_computing_data_collection       'CAD-4F software'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    MolEN
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius CAD4 Diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'copper K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1706
_diffrn_reflns_theta_max         74
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.37
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type
;
empirical via \y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.14
_refine_ls_abs_structure_details
'assigned to agree with the known chirality of the sugar moiety'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.90
_refine_ls_hydrogen_treatment
;
H-atoms included at calculated positions, C-H distances set at 0.92-0.98
\%A with common isotropic parameters fixed at 1.30 times the U~eq~ of
the atoms to which they are attached.
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1590
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .045
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .053
_reflns_number_observed          1590
_reflns_number_total             1706
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1258.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '115 - 115.3' was changed to
'115.15(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        768.1(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005944