3-Deoxy-3-<i>C</i>-ethoxycarbonylmethyl-1,2:5,6-di-<i>O</i>-isopropylidene-α-<small>D</small>-allofuranose at 173K
Linden, A.; Lee, C. K.; Siew, K. F.; Acta Crystallographica Section C 52 (1996) 1797–1799; doi:10.1107/S0108270196001151

data_2005181
_publ_contact_author
;
  Dr. Anthony Linden
  Organisch-chemisches Institut
  Universit\"at Z\"urich
  Winterthurerstrasse 190
  CH-8057 Z\"urich
  Switzerland
;
_publ_section_title
;3-Deoxy-3-<i>C</i>-ethoxycarbonylmethyl-1,2:5,6-di-<i>O</i>-isopropylidene-\a-<small>D</small>-allofuranose
 at 173K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1797
_journal_page_last               1799
_journal_paper_doi               10.1107/S0108270196001151
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C16 H26 O7'
_chemical_formula_sum            'C16 H26 O7'
_chemical_formula_weight         330.37
_chemical_melting_point          .326E-305
_chemical_name_systematic
' 1,2:5,6-di-O-isopropylidene-3-C-ethoxycarbonylmethyl-\a-D-allofuranose'
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.903(1)
_cell_length_b                   10.903(1)
_cell_length_c                   14.813(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      17.0
_cell_volume                     1760.9(3)
_diffrn_ambient_temperature      173.0(10)
_diffrn_measurement_device       'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2727
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0970
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details
' sssigned to agree with the known chirality of the precursor of (I)'
_refine_ls_extinction_coef       'g = 3.8(12) x 10^-7^'
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.733
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     234
_refine_ls_number_reflns         1735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_obs          0.0418
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+(0.005F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0377
_refine_ls_wR_factor_obs         0.0353
_reflns_number_observed          1735
_reflns_number_total             2248
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            sx1012.cif
_cod_data_source_block           global
_cod_depositor_comments
;
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~o~)+(0.005F~o~)^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~o~)+(0.005F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1760.9(4)
_cod_database_code               2005181