Methyl 2,3,6-tri-<i>O</i>-benzoyl-α-<small>D</small>-<i>xylo</i>-hexopyranosid-4-ulose
Olivier Renaudet; Pascal Dumy; Christian Philouze; Marie-Thérèse Averbuch; Acta Crystallographica Section E 59 (2003) o283–o284; doi:10.1107/S1600536803002265

data_2202162
_publ_section_title
;Methyl
 2,3,6-tri-<i>O</i>-benzoyl-\a-<small>D</small>-<i>xylo</i>-hexopyranosid-4-ulose
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o283
_journal_page_last               o284
_journal_paper_doi               10.1107/S1600536803002265
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C28 H24 O9'
_chemical_formula_moiety         'C28 H24 O9'
_chemical_formula_sum            'C28 H24 O9'
_chemical_formula_weight         504.49
_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                   8.848(5)
_cell_length_b                   12.843(2)
_cell_length_c                   21.551(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      10.3
_cell_volume                     2448.9(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992-1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4024
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0.30
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'orthorhombic prism'
_exptl_crystal_F_000             1056.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.930
_refine_ls_goodness_of_fit_ref   1.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.0050
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0346
_refine_ls_wR_factor_ref         0.0346
_reflns_number_gt                3389
_reflns_number_total             4024
_reflns_threshold_expression     I>0.1\s(I)
_cod_data_source_file            su6010.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        2449.0(10)
_cod_database_code               2202162
_cod_database_fobs_code          2202162