Methyl 2,2^1^-Anhydro-4,6-<i>O</i>-benzylidene-3-deoxy-3-<i>C</i>-[(<i>R</i>)-2-hydroxyethyl]-α-<small>D</small>-<i>allo</i>-pyranoside at 173 K
Linden, A.; Lee, C. K.; Acta Crystallographica Section C 51 (1995) 2320–2322; doi:10.1107/S0108270195008997

data_2004084
_publ_section_title
;Methyl
 2,2^1^-Anhydro-4,6-<i>O</i>-benzylidene-3-deoxy-3-<i>C</i>-[(<i>R</i>)-2-hydroxyethyl]-\a-<small>D</small>-<i>allo</i>-pyranoside
 at 173 K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2320
_journal_page_last               2322
_journal_paper_doi               10.1107/S0108270195008997
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H20 O5 '
_chemical_formula_sum            'C16 H20 O5'
_chemical_formula_weight         292.33
_chemical_name_systematic
; methyl 2,2^1^-anhydro-4,6-O-benzylidene-3-deoxy-3-C-[(R)-2-hydroxyethyl]-
\a-D-allopyranoside
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.529(4)
_cell_length_b                   17.725(5)
_cell_length_c                   7.172(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     1465.6(12)
_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  0.034
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2954
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0978
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details
' Assigned to agree with the known chirality of the precursor of (I).'
_refine_ls_extinction_coef       'g = 6E-7(1)'
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.598
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         0.0002
_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         0.0432
_refine_ls_wR_factor_obs         0.0399
_reflns_number_observed          2136
_reflns_number_total             2833
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            ab1289.cif
_cod_data_source_block           L9419
_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        1466.0(10)
_cod_original_formula_sum        'C16 H20 O5 '
_cod_database_code               2004084
_cod_database_fobs_code          2004084