Chemoenzymatic synthesis of the epimeric 6C-methyl-D-mannoses from toluene
Banwell, Martin G.; Bray, Andrew M.; Edwards, Alison J.; Wong, David J.; New Journal of Chemistry 25 (2001) 3–; doi:10.1039/b005312k

data_7051023
_publ_section_title
;
 Chemoenzymatic synthesis of the epimeric 6C-methyl-D-mannoses from
 toluene
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3
_journal_paper_doi               10.1039/b005312k
_journal_volume                  25
_journal_year                    2001
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C13 H22 O6 '
_chemical_formula_sum            'C13 H22 O6'
_chemical_formula_weight         274.313
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'maXus + CRYSTALS_ver_12-03-99'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9393(5)
_cell_length_b                   10.5584(8)
_cell_length_c                   19.7333(8)
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    200
_cell_measurement_theta_max      22.465
_cell_measurement_theta_min      0.998
_cell_volume                     1445.82(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;                                                                               
 CAMERON (Watkin, Prout & Pearce,  1996)                                        
;
_computing_publication_material
;                                                                               
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)                
maxus(Mackay et al., 1999)
;
_computing_structure_refinement
;                                                                               
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)                
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.02584
_diffrn_orient_matrix_UB_12      0.04261
_diffrn_orient_matrix_UB_13      -0.04434
_diffrn_orient_matrix_UB_21      0.01197
_diffrn_orient_matrix_UB_22      -0.08458
_diffrn_orient_matrix_UB_23      -0.02241
_diffrn_orient_matrix_UB_31      -0.14127
_diffrn_orient_matrix_UB_32      0.00063
_diffrn_orient_matrix_UB_33      -0.01001
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5379
_diffrn_reflns_theta_max         22.45
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       401.2(1129)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9641
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     173
_refine_ls_number_reflns         985
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000494
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
0.819    0.494    0.556    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0463
_reflns_d_resolution_high        0.68
_reflns_d_resolution_low         1.68
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                985
_reflns_number_total             1113
_reflns_threshold_expression     >2.50\s(I)
_cod_data_source_file            b005312k.txt
_cod_data_source_block           compound[13](mbdw1z)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_cell_volume        1445.8(2)
_cod_original_sg_symbol_H-M      'P 21 21 21    '
_cod_original_formula_sum        'C13 H22 O6 '
_cod_database_code               7051023