Isothiourea-mediated asymmetric functionalization of 3-alkenoic acids.
Morrill, Louis C.; Smith, Samuel M.; Slawin, Alexandra M. Z.; Smith, Andrew D.; The Journal of organic chemistry 79 (2014) 1640–1655; doi:10.1021/jo402591v

data_4028987
_publ_section_title
;
 Isothiourea-mediated asymmetric functionalization of 3-alkenoic acids.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1640
_journal_page_last               1655
_journal_paper_doi               10.1021/jo402591v
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C18 H13 F3 O2'
_chemical_formula_sum            'C18 H13 F3 O2'
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_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   35.284(16)
_cell_length_b                   11.135(5)
_cell_length_c                   7.735(3)
_cell_measurement_reflns_used    1337
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      4.16
_cell_volume                     3039(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b6'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b6 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b6'
_computing_molecular_graphics    'CrystalStructure 4.0'
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_min       -6
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_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.18
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_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, ????)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
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_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.020
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_refine_diff_density_min         -0.370
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_refine_ls_shift/su_max          0.200
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo402591v_si_004.cif
_cod_data_source_block           73
_cod_original_cell_volume        3039(3)
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