A Concise Synthesis of the Octalactins
Paul T. O'Sullivan; Wilm Buhr; Mary Ann M. Fuhry; Justin R. Harrison; John E. Davies; Neil Feeder; David R. Marshall; Jonathan W. Burton; Andrew B. Holmes; Journal of the American Chemical Society 126 (2004) 2194–2207; doi:10.1021/ja038353w

data_4112254
_publ_section_title
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 A Concise Synthesis of the Octalactins
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2194
_journal_page_last               2207
_journal_paper_doi               10.1021/ja038353w
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C19 H32 O6'
_chemical_formula_weight         356.45
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.961(4)
_cell_length_b                   20.869(5)
_cell_length_c                   9.596(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1994.8(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180
_diffrn_measurement_device       RAXIS-IIC
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17835
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.13(107)
_refine_ls_extinction_coef       0.0486(30)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.950
_refine_ls_goodness_of_fit_obs   1.013
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3570
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.962
_refine_ls_restrained_S_obs      1.012
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_obs          0.0448
_refine_ls_shift/esd_max         0.497
_refine_ls_shift/esd_mean        0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0838
_refine_ls_wR_factor_obs         0.0755
_reflns_number_observed          2661
_reflns_number_total             3580
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja038353wsi20030905_071536.cif
_cod_data_source_block           ah9806
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4112254