Design, Synthesis, and Biological Activities of Some Branched Carbasugars: Construction of a Substituted 6-Oxabicyclo[3.2.1]nonane Skeleton
Arif Baran; Sinem Çambul; Mehmet Nebioglu; Metin Balci; Journal of Organic Chemistry 77 (2012) 5086–5097; doi:10.1021/jo300655p

data_4027236
_publ_section_title
;
 Design, Synthesis, and Biological Activities of Some Branched
 Carbasugars: Construction of a Substituted 6-Oxabicyclo[3.2.1]nonane
 Skeleton
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5086
_journal_page_last               5097
_journal_paper_doi               10.1021/jo300655p
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C14 H20 O8 '
_chemical_formula_sum            'C14 H20 O8'
_chemical_formula_weight         316.31
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.956(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6744(11)
_cell_length_b                   18.3970(11)
_cell_length_c                   7.8711(7)
_cell_measurement_reflns_used    6493
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.9
_cell_volume                     1532.7(2)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9393
_diffrn_measured_fraction_theta_max 0.9393
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            35674
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       prism
_exptl_crystal_F_000             672.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     219
_refine_ls_number_reflns         1860
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    16.1085    7.6692    12.9105
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1860
_reflns_number_total             2182
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo300655p_si_001.cif
_cod_data_source_block           '__ArifBaranAB-18ikinciolcum'
_cod_original_formula_sum        'C14 H20 O8 '
_cod_database_code               4027236