1,6-Anhydro-4-<i>O</i>-benzyl-3-deoxy-2-<i>O</i>-methyl-β-<small>D</small>-<i>ribo</i>-hexopyranose and 1,6-Anhydro-4-<i>O</i>-benzyl-2-<i>C</i>-(2-cyanoethyl)-2,3-dideoxy-β-<small>D</small>-<i>ribo</i>-hexopyranose
Gainsford, G. J.; Furneaux, R. H.; Mason, J. M.; Tyler, P. C.; Acta Crystallographica Section C 51 (1995) 2418–2421; doi:10.1107/S0108270195007256

data_2004155
_publ_section_title
;1,6-Anhydro-4-<i>O</i>-benzyl-3-deoxy-2-<i>O</i>-methyl-\b-<small>D</small>-<i>ribo</i>-hexopyranose
 and
 1,6-Anhydro-4-<i>O</i>-benzyl-2-<i>C</i>-(2-cyanoethyl)-2,3-dideoxy-\b-<small>D</small>-<i>ribo</i>-hexopyranose
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2418
_journal_page_last               2421
_journal_paper_doi               10.1107/S0108270195007256
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H19 N O3'
_chemical_formula_weight         273.3
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.229(2)
_cell_length_b                   11.951(3)
_cell_length_c                   18.865(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    143
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      3.5
_cell_volume                     1404.4(7)
_diffrn_measurement_device       'Nicolet R3m four-circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1862
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   unavailable
_refine_ls_hydrogen_treatment    'refall isotropically, 3 grouped B factors'
_refine_ls_number_parameters     241
_refine_ls_number_reflns         914
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w =  0.3537/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          914
_reflns_number_total             1780
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1035.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =
0.3537/[\s^2^(F)+0.0005F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.3537/[\s^2^(F)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1404.4(6)
_cod_database_code               2004155