Total Synthesis of the Illicium-Derived Sesquineolignan Simonsol C.
Nugent, Jeremy; Banwell, Martin G.; Schwartz, Brett D.; Organic letters 18 (2016) 3798–3801; doi:10.1021/acs.orglett.6b01799

data_1555654
_publ_section_title
;
 Total Synthesis of the Illicium-Derived Sesquineolignan Simonsol C.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3798
_journal_page_last               3801
_journal_paper_doi               10.1021/acs.orglett.6b01799
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C27 H28 O3'
_chemical_formula_sum            'C27 H28 O3'
_chemical_formula_weight         400.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-04-08
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2016-04-08 - Report on C54 H56 O6
            by Brett Schwartz
            for  Jeremy Nugent and Martin Banwell

;
_cell_angle_alpha                109.1900(19)
_cell_angle_beta                 96.4682(17)
_cell_angle_gamma                98.2575(16)
_cell_formula_units_Z            4
_cell_length_a                   9.9759(2)
_cell_length_b                   13.6806(3)
_cell_length_c                   17.6508(4)
_cell_measurement_reflns_used    10944
_cell_measurement_temperature    150
_cell_measurement_theta_max      72
_cell_measurement_theta_min      5
_cell_volume                     2218.30(9)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro, (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_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      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24412
_diffrn_reflns_theta_full        66.2
_diffrn_reflns_theta_max         71.993
_diffrn_reflns_theta_min         3.486
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             855.891
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8471
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.0086796
_refine_ls_shift/su_mean         0.0003360
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 1.21P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1428
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1428
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                7181
_reflns_number_total             8471
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.18
_oxford_diffrn_Wilson_scale      0.03
_oxford_refine_ls_r_factor_ref   0.0607
_oxford_refine_ls_scale          6.31(13)
_oxford_reflns_number_all        8471
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title
'xcalibur in Z:\Dropbox\ANU\Xray At 11:52 on '
_cod_data_source_file            ol6b01799_si_002.cif
_cod_data_source_block           banBDS_21
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2218.30(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1555654