Total Synthesis of Chlorofusin, Its Seven Chromophore Diastereomers, and Key Partial Structures
Ryan C. Clark; Sang Yeul Lee; Dale L. Boger; Journal of the American Chemical Society 130 (2008) 12355–12369; doi:10.1021/ja8012819

data_4108319
_publ_section_title
;
 Total Synthesis of Chlorofusin, Its Seven Chromophore Diastereomers, and
 Key Partial Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12355
_journal_page_last               12369
_journal_paper_doi               10.1021/ja8012819
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C21 H28 Cl N O6'
_chemical_formula_weight         425.89
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 107.91(3)
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_cell_length_a                   10.747(2)
_cell_length_b                   14.120(3)
_cell_length_c                   16.719(3)
_cell_measurement_reflns_used    4566
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.6
_cell_volume                     2283.7(10)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        1
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      0
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.15
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_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
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_reflns_number_gt                4748
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8012819-file006.cif
_cod_data_source_block           lsybi
_cod_original_cell_volume        2283.6(8)
_cod_database_code               4108319