A simple chiral recognition system to investigate substituent effects on π-π interactions.
Snyder, Seth E.; Huang, Bin-Syuan; Chen, Yu-Tzu; Lin, Huei-Shian; Carey, James R.; Organic letters 14 (2012) 3442–3445; doi:10.1021/ol3014057

data_1507876
_publ_section_title
;
 A simple chiral recognition system to investigate substituent effects on
 \p-\p interactions.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3442
_journal_page_last               3445
_journal_paper_doi               10.1021/ol3014057
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C17 H24 F2 N2 O2'
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_cell_angle_beta                 118.316(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.3297(10)
_cell_length_b                   10.6105(4)
_cell_length_c                   19.6276(16)
_cell_measurement_reflns_used    4579
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.1525
_cell_measurement_theta_min      2.8455
_cell_volume                     3543.9(4)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
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CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'CCD detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       24
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_diffrn_reflns_theta_full        26.00
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.094
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_exptl_absorpt_correction_T_min  0.95903
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.50
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_refine_diff_density_max         0.231
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_refine_ls_goodness_of_fit_ref   1.192
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                2983
_reflns_number_total             4083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol3014057_si_009.cif
_cod_data_source_block           1i
_cod_depositor_comments
'Adding full bibliography for 1507868--1507878.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1507876