Approach to the synthesis of cladiell-11-ene-3,6,7-triol.
Hutchison, John M.; Lindsay, Harriet A.; Dormi, Silvana S.; Jones, Gavin D.; Vicic, David A.; McIntosh, Matthias C.; Organic letters 8 (2006) 3663–3665; doi:10.1021/ol061072j

data_1506073
_publ_section_title
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 Approach to the synthesis of cladiell-11-ene-3,6,7-triol.
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_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              3663
_journal_page_last               3665
_journal_paper_doi               10.1021/ol061072j
_journal_volume                  8
_journal_year                    2006
_chemical_absolute_configuration rm
_chemical_formula_sum            'C32 H42 O6 S'
_chemical_formula_weight         554.72
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.14(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.921(7)
_cell_length_b                   11.884(6)
_cell_length_c                   23.835(15)
_cell_measurement_reflns_used    4594
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.6816
_cell_measurement_theta_min      1.9236
_cell_volume                     3024(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -29
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_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.9295
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.408
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         12261
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_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.1436
_refine_ls_shift/su_max          0.340
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3995
_refine_ls_wR_factor_ref         0.4212
_reflns_number_gt                8882
_reflns_number_total             12261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol061072jsi20060502_031509.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P21
_cod_database_code               1506073