Oxidative Entry into the Illicium Sesquiterpenes: Enantiospecific Synthesis of (+)-Pseudoanisatin.
Hung, Kevin; Condakes, Matthew L.; Morikawa, Takahiro; Maimone, Thomas J.; Journal of the American Chemical Society 138 (2016) 16616–16619; doi:10.1021/jacs.6b11739

data_4125326
_publ_section_title
;
 Oxidative Entry into the Illicium Sesquiterpenes: Enantiospecific
 Synthesis of (+)-Pseudoanisatin.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16616
_journal_page_last               16619
_journal_paper_doi               10.1021/jacs.6b11739
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration ad
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_cell_length_c                   18.2977(13)
_cell_measurement_reflns_used    9422
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_cell_measurement_theta_min      4.09
_cell_volume                     1513.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0319
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_diffrn_refln_scan_rate          5
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_diffrn_reflns_theta_min         4.088
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    0.786
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       prism
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1142 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.3028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0672
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2775
_reflns_number_total             2783
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11739_si_002.cif
_cod_data_source_block           maimone78
_cod_depositor_comments
;Adding full bibliography for 4125325--4125326.cif.

The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_database_code               4125326
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.962
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_shelx_res_checksum              7008
_shelx_hkl_checksum              38285