Synthesis of Substituted Tetralins and Benzosuberans via BF3·OEt2-Mediated Formal (4 + 2) and (5 + 2) Stereocontrolled Cycloaddition of 4-Alkenols with Veratrol.
Chang, Meng-Yang; Cheng, Yu-Chieh; Organic letters 18 (2016) 608–611; doi:10.1021/acs.orglett.5b03696

data_1541923
_publ_section_title
;
 Synthesis of Substituted Tetralins and Benzosuberans via
 BF3&#x00B7;OEt2-Mediated Formal (4 + 2) and (5 + 2) Stereocontrolled
 Cycloaddition of 4-Alkenols with Veratrol.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              608
_journal_page_last               611
_journal_paper_doi               10.1021/acs.orglett.5b03696
_journal_volume                  18
_journal_year                    2016
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_chemical_formula_sum            'C28 H32 O4 S'
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_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_b                   9.4698(8)
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_cell_measurement_theta_min      2.2825
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_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
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_diffrn_reflns_theta_min         1.529
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_exptl_absorpt_correction_T_min  0.8158
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_exptl_crystal_colour            Colorless
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_refine_ls_abs_structure_details
;
 Flack x determined using 1877 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.5856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4546
_reflns_number_total             4903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b03696_si_006.cif
_cod_data_source_block           mo_150432lt_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1541918--1541929.cif.
;
_cod_original_cell_volume        2373.3(4)
_cod_database_code               1541923
_shelxl_version_number           2014/6
_shelx_res_checksum              16443
_shelx_hkl_checksum              37344