Total synthesis and stereochemical assignment of (±)-sorbiterrin a.
Qi, Chao; Qin, Tian; Suzuki, Daisuke; Porco, Jr, John A; Journal of the American Chemical Society 136 (2014) 3374–3377; doi:10.1021/ja500854q

data_4121488
_publ_section_title
;
 Total synthesis and stereochemical assignment of (+-)-sorbiterrin a.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3374
_journal_page_last               3377
_journal_paper_doi               10.1021/ja500854q
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C20 H20 O6'
_chemical_formula_weight         356.36
_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_gamma                90
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_cell_length_a                   10.0191(3)
_cell_length_b                   10.3912(3)
_cell_length_c                   15.5553(5)
_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.866
_diffrn_reflns_theta_min         4.932
_exptl_absorpt_coefficient_mu    0.908
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             752
_refine_diff_density_max         2.047
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      3.104
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.1131
_refine_ls_shift/su_max          7.092
_refine_ls_shift/su_mean         1.092
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+1.3869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.2496
_reflns_Friedel_coverage         0.000
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_reflns_number_total             2816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja500854q_si_002.cif
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_shelxl_version_number           2013-4
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