[3E]-3-Deoxy-3-<i>C</i>-ethoxycarbonylmethylene-1,2:5,6-di-<i>O</i>-isopropylidene-α-<small>D</small>-ribohexofuranose
Linden, Anthony; Lee, C. Kuan; Siew, Kum Fong; Acta Crystallographica Section E 57 (2001) o594–o595; doi:10.1107/S1600536801009710

data_2200543
_publ_section_title
'[3E]-3-Deoxy-3-<i>C</i>-ethoxycarbonylmethylene-1,2:5,6-di-<i>O</i>-isopropylidene-\a-<small>D</small>-ribohexofuranose'
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o594
_journal_page_last               o595
_journal_paper_doi               10.1107/S1600536801009710
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C16 H24 O7'
_chemical_formula_moiety         'C16 H24 O7'
_chemical_formula_sum            'C16 H24 O7'
_chemical_formula_weight         328.356
_chemical_melting_point          310.5(5)
_chemical_name_systematic
;
[3E]-3-deoxy-3-C-ethoxycarbonylmethylene-1,2:5,6-di-O-isopropylidene-
\a-D-ribohexofuranose
;
_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                90.00
_cell_angle_beta                 95.065(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.929(2)
_cell_length_b                   14.133(2)
_cell_length_c                   10.3892(12)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    273.0(10)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      13.0
_cell_volume                     867.2(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular
Structure Corporation, 1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273.0(10)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0179
_diffrn_reflns_av_sigmaI/netI    .0623
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1752
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .0980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .15
_refine_diff_density_max         .471
_refine_diff_density_min         -.196
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         1588
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          .1424
_refine_ls_R_factor_gt           .0638
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1053P)^2^+0.2323P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2001
_reflns_number_gt                891
_reflns_number_total             1588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6022.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '310-311' was changed to '310.5(5)' -
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 '310-311' was changed to '310.5(5)' -
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_H-M      'P 21'
_cod_database_code               2200543
_cod_database_fobs_code          2200543