Synthesis and discovery of phytofurans: metabolites of α-linolenic acid peroxidation
C. Cuyamendous; K. S. Leung; T. Durand; J. C.-Y. Lee; C. Oger; J.-M. Galano; Chem.Commun. 51 (2015) 15696–; doi:10.1039/c5cc05736a

data_7117974
_publ_section_title
;
 Synthesis and discovery of phytofurans: metabolites of \a-linolenic
 acid peroxidation
;
_journal_name_full               Chem.Commun.
_journal_page_first              15696
_journal_paper_doi               10.1039/c5cc05736a
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C10 H18 O5'
_chemical_formula_sum            'C10 H18 O5'
_chemical_formula_weight         218.24
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_update_record
;
2015-05-27 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.365(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8970(13)
_cell_length_b                   6.7680(15)
_cell_length_c                   18.304(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1102.2(3)
_computing_data_reduction        XDS
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device       'Pilatus 6M'
_diffrn_measurement_device_type  'synchrotron - ID29'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10485
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.361
_diffrn_reflns_theta_min         1.142
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       210(70)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0434
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1589
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.0004291
_refine_ls_shift/su_mean         0.0000569
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 17.9 17.8 19.1 5.45 4.36
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0491
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0491
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                1589
_reflns_number_total             1593
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0521
_oxford_refine_ls_scale          11.99(4)
_oxford_reflns_number_all        1593
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c5cc05736a2.cif.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2 '
_cod_database_code               7117974
_cod_duplicate_entry             7118057