4-Formylphenyl 2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-allopyranoside
Ye, Ding; Zhang, Kuan; Chen, Hua-feng; Yin, Shu-fan; Li, Ying; Acta Crystallographica Section E 65 (2009) o1338–; doi:10.1107/S1600536809018248

data_2221948
_publ_section_title
;
 4-Formylphenyl
 2,3,4,6-tetra-<i>O</i>-acetyl-\b-<small>D</small>-allopyranoside
;
_journal_coeditor_code           BX2200
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1338
_journal_paper_doi               10.1107/S1600536809018248
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H24 O11'
_chemical_formula_moiety         'C21 H24 O11'
_chemical_formula_sum            'C21 H24 O11'
_chemical_formula_weight         452.40
_chemical_name_systematic
;
4-Formylphenyl 2,3,4,6-tetra-<i>O</i>-acetyl-\b-D-allopyranoside
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.80(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.056(4)
_cell_length_b                   17.758(6)
_cell_length_c                   9.129(3)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      9.42
_cell_measurement_theta_min      4.58
_cell_volume                     1115.4(8)
_computing_cell_refinement       'DIFRAC (Gabe <i>et al.</i>,  1989)'
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick,  2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4596
_diffrn_reflns_theta_full        32.51
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        3.664
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4149
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                2143
_reflns_number_total             4149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2200.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2221948
_cod_database_fobs_code          2221948