Enantioselective annulation of enals with 2-naphthols by triazolium salts derived froml-phenylalanine
Li, Guo-Tai; Gu, Qing; You, Shu-Li; Chem. Sci. 6 (2015) 4273–; doi:10.1039/C5SC00731C

data_1519405
_publ_section_title
;
 Enantioselective annulation of enals with 2-naphthols by triazolium salts
 derived froml-phenylalanine
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4273
_journal_paper_doi               10.1039/C5SC00731C
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_sum            'C26 H20 O3'
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_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-27 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8732(17)
_cell_length_b                   11.684(3)
_cell_length_c                   28.383(8)
_cell_measurement_reflns_used    2250
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      4.512
_cell_volume                     1947.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11667
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         1.885
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_exptl_absorpt_correction_T_min  0.5524
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_refine_ls_abs_structure_details
; 
 Flack x determined using 924 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   2.0(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
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_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2855
_reflns_number_total             3832
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           cd214556
_cod_depositor_comments
'Adding full bibliography for 1519405--1519406.cif.'
_cod_original_cell_volume        1947.7(10)
_cod_database_code               1519405
_shelxl_version_number           2013-4
_shelx_res_checksum              63496
_shelx_hkl_checksum              29821