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_2011803
_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 H16 O5'
_chemical_formula_sum            'C13 H16 O5'
_chemical_formula_weight         252.27
_chemical_melting_point          395.5(5)
_chemical_name_systematic        1,6-anhydro-4-O-benzyl-\b-D-mannopyranose
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.295(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9752(5)
_cell_length_b                   5.7487(2)
_cell_length_c                   18.0759(14)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     1224.34(12)
_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  .033
_diffrn_reflns_av_sigmaI/netI    .031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2496
_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
_diffrn_reflns_theta_max         67.42
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .882
_exptl_absorpt_correction_T_max  .957
_exptl_absorpt_correction_T_min  .794
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .05
_refine_diff_density_max         .13
_refine_diff_density_min         -.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .032
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          <0.001
_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         .04
_refine_ls_wR_factor_ref         .040
_reflns_number_gt                1208
_reflns_number_total             1208
_reflns_threshold_expression     I>0
_cod_data_source_file            gd1120.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '395-396' was changed to '395.5(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 '395-396' was changed to '395.5(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_H-M      'C 2'
_cod_database_code               2011803
_cod_database_fobs_code          2011803