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_4125325
_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_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   8.3035(2)
_cell_length_b                   21.4423(6)
_cell_length_c                   26.1632(7)
_cell_measurement_reflns_used    9146
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.38
_cell_volume                     4658.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
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_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0231
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_diffrn_refln_scan_rate          20
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         68.489
_diffrn_reflns_theta_min         2.664
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    0.766
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.050
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_refine_ls_abs_structure_details
; 
 Flack x determined using 3170 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0241P)^2^+2.7760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7871
_reflns_number_total             8537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11739_si_003.cif
_cod_data_source_block           maimone91
_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               4125325
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              39759
_shelx_hkl_checksum              85639