Bio-inspired synthesis of rare and unnatural carbohydrates and cyclitols through strain driven epimerization
Raja Mohanrao; Aromal Asokan; Kana M. Sureshan; Chem.Commun. 50 (2014) 6707–; doi:10.1039/C4CC00868E

data_7113987
_publ_section_title
;
 Bio-inspired synthesis of rare and unnatural carbohydrates and cyclitols
 through strain driven epimerization
;
_journal_name_full               Chem.Commun.
_journal_page_first              6707
_journal_paper_doi               10.1039/C4CC00868E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C19 H22 O7'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.885(11)
_cell_angle_beta                 91.264(11)
_cell_angle_gamma                115.721(10)
_cell_formula_units_Z            4
_cell_length_a                   11.573(2)
_cell_length_b                   11.787(2)
_cell_length_c                   15.259(3)
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.44
_cell_volume                     1870.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -18
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_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.098
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_exptl_absorpt_correction_T_min  0.9711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
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_refine_ls_number_parameters     469
_refine_ls_number_reflns         7279
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_refine_ls_R_factor_all          0.1842
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_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
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_reflns_number_gt                3096
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc00868e3.cif
_cod_data_source_block           0068_141112_kms_j_iv_289a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'tTriclinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1870.7(6)
_cod_original_sg_symbol_Hall     ' -P 1 '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7113987