Three 1,6-anhydro-β-<small>D</small>-glycopyranose derivatives
Foces-Foces, C.; Acta Crystallographica Section C 57 (2001) 298–301; doi:10.1107/S0108270100019065

data_2011802
_publ_section_title
;
 Three 1,6-anhydro-\b-<small>D</small>-glycopyranose derivatives
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              298
_journal_page_last               301
_journal_paper_doi               10.1107/S0108270100019065
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C13 H14 O5'
_chemical_formula_sum            'C13 H14 O5'
_chemical_formula_weight         250.25
_chemical_melting_point          470.5(5)
_chemical_name_systematic
1,6-anhydro-2,3-O-(S)-benzylidene-\b-D-mannopyranose
_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
_cell_angle_beta                 96.432(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0265(7)
_cell_length_b                   7.0672(3)
_cell_length_c                   6.3376(2)
_cell_measurement_reflns_used    71
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     579.77(4)
_computing_cell_refinement       'LSUCRE (Appleman, 1984)'
_computing_data_collection
'Philips PW1100 software (Hornstra & Vossers, 1973)'
_computing_data_reduction        'Xtal3.6 (Hall et al., 1999)'
_computing_molecular_graphics    Xtal3.6
_computing_publication_material  'BONDLA and CIFIO in Xtal3.6'
_computing_structure_refinement  'CRYLSQ in Xtal3.6'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Philips PW1100 four-circle'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .016
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2488
_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .930
_exptl_absorpt_correction_T_max  .854
_exptl_absorpt_correction_T_min  .776
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             264
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .17
_refine_diff_density_max         .18
_refine_diff_density_min         -.13
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .029
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = k/[(a+b Fo)^2^(c+d(sin\q)/\l)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .032
_refine_ls_wR_factor_ref         .032
_reflns_number_gt                1148
_reflns_number_total             1148
_reflns_threshold_expression     I>0
_cod_data_source_file            gd1120.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '470-471' was changed to '470.5(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 '470-471' was changed to '470.5(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 

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 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011802
_cod_database_fobs_code          2011802