Synthesis of Bishomoinositols and an Entry for Construction of a Substituted 3-Oxabicyclo[3.3.1]nonane Skeleton
Arif Baran; Merve Bekarlar; Gökay Aydin; Mehmet Nebioglu; Ertan Şahin; Metin Balci; Journal of Organic Chemistry 77 (2012) 1244–1250; doi:10.1021/jo202494v

data_4026938
_publ_contact_author_address
;
Department of Chemistry
University of Atat\"urk
25240-Erzurum
Turkey
;
_publ_contact_author_email       ertan@atauni.edu.tr
_publ_contact_author_fax         90(442)2314380
_publ_contact_author_name        'Ertan \,Sahin'
_publ_contact_author_phone       90(442)2360948
_publ_section_title
;
 Synthesis of Bishomoinositols and an Entry for Construction of a
 Substituted 3-Oxabicyclo[3.3.1]nonane Skeleton
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1244
_journal_page_last               1250
_journal_paper_doi               10.1021/jo202494v
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C16 H22 O9 '
_chemical_formula_sum            'C16 H22 O9'
_chemical_formula_weight         358.34
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.04(2)
_cell_length_b                   8.094(12)
_cell_length_c                   26.81(3)
_cell_measurement_reflns_used    197
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     3698(8)
_computing_cell_refinement       'CrystalClear 1.3.5'
_computing_data_collection       'CrsytalClear 1.3.5'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_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 0.9925
_diffrn_measured_fraction_theta_max 0.9925
_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  0.047
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            113812
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.765
_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    1.287
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1520.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     495
_refine_ls_number_reflns         3327
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    6.7607    -2.0576    5.2161
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                3327
_reflns_number_total             3726
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo202494v_si_002.cif
_cod_data_source_block           '__ArifBaranAB31230611'
_cod_original_cell_volume        3697.9(83)
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        'C16 H22 O9 '
_cod_database_code               4026938