4-<i>O</i>-Benzyl-2,3-<i>O</i>-isopropylidene-α-<small>L</small>-rhamnopyranose
Eriksson, Lars; Söderman, Peter; Widmalm, Göran; Acta Crystallographica Section C 55 (1999) 1736–1738; doi:10.1107/S0108270199008203

data_2009008
_publ_section_title
4-<i>O</i>-Benzyl-2,3-<i>O</i>-isopropylidene-\a-<small>L</small>-rhamnopyranose
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1736
_journal_page_last               1738
_journal_paper_doi               10.1107/S0108270199008203
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C16 H22 O5'
_chemical_formula_weight         294.34
_chemical_name_systematic
;
4-O-benzyl-2,3-O-isopropylidene-\a-L-rhamnopyranose
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.626(2)
_cell_length_b                   6.5402(12)
_cell_length_c                   14.524(4)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     806.4(3)
_computing_cell_refinement       'CELL (Stoe, 1998b)'
_computing_data_collection       'EXPOSE (Stoe, 1998a)'
_computing_data_reduction        'INTEGRATE (Stoe, 1998c)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PLATON98 (Spek, 1998)'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.261
_diffrn_reflns_av_sigmaI/netI    0.298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6320
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.093(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_all   0.715
_refine_ls_goodness_of_fit_ref   0.715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1724
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      0.705
_refine_ls_R_factor_all          0.201
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.112
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                548
_reflns_number_total             1724
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1535.cif
_cod_data_source_block           sugar9
_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 'calc w = 1/[\s^2^(Fo^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^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009008