<i>tert</i>-Butyl 6-<i>O</i>-benzyl-2,2-dichloro-2,5-dideoxy-4-<i>O</i>-methyl-α-<small>D</small>-<i>ribo</i>-oct-3-pyranulosonate
Gainsford, Graeme J.; Tyler, Peter C.; Acta Crystallographica Section E 59 (2003) o1514–o1516; doi:10.1107/S1600536803019640

data_2202645
_publ_section_title
;<i>tert</i>-Butyl
 6-<i>O</i>-benzyl-2,2-dichloro-2,5-dideoxy-4-<i>O</i>-methyl-\a-<small>D</small>-<i>ribo</i>-oct-3-pyranulosonate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1514
_journal_page_last               o1516
_journal_paper_doi               10.1107/S1600536803019640
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C20 H28 Cl2 O7'
_chemical_formula_structural     '(C20 H28 Cl2 O7) (C20 H28 Cl2 O7)'
_chemical_formula_sum            'C20 H28 Cl2 O7'
_chemical_formula_weight         451.34
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.863(3)
_cell_length_b                   18.069(4)
_cell_length_c                   8.351(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      2.8
_cell_volume                     2235.9(10)
_computing_cell_refinement       'R3M Software'
_computing_data_collection       'R3M Software (Siemens, 1983)'
_computing_data_reduction        'R3M Software'
_computing_molecular_graphics
;
 ORTEP-3 in WinGX (Farrugia, 1997)
;
_computing_publication_material
;
SHELXL97; PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
 Siemens/Nicolet R3m 4-circle diffractometer
;
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.1244
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4099
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.7
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.07(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         3955
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.110
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0835P)^2^+0.0000P] where P = Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.146
_refine_ls_wR_factor_ref         0.169
_reflns_number_gt                2500
_reflns_number_total             3955
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6057.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

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               2202645
_cod_database_fobs_code          2202645