A novel intramolecular through-space interaction between F and CN: a strategy for the conformational control of an acyclic systemElectronic supplementary information (ESI) available: experimental procedure for the syntheses of syn- and anti-1 and 2, spectroscopic data for all compounds, a procedure for the stereoselective protonation of 2, full crystallographic data of syn- and anti-1 and anti-2. See http://www.rsc.org/suppdata/cc/b1/b107213g/
Nishide, Kiyoharu; Hagimoto, Yuri; Hasegawa, Hiroaki; Shiro, Motoo; Node, Manabu; Chemical Communications  (2001) 2394–; doi:10.1039/b107213g

data_7114711
_publ_section_title
;
 A novel intramolecular through-space interaction between F and CN: a
 strategy for the conformational control of an acyclic systemElectronic
 supplementary information (ESI) available: experimental procedure for the
 syntheses of syn- and anti-1 and 2, spectroscopic data for all compounds,
 a procedure for the stereoselective protonation of 2, full
 crystallographic data of syn- and anti-1 and anti-2. See
 http://www.rsc.org/suppdata/cc/b1/b107213g/
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2394
_journal_paper_doi               10.1039/b107213g
_journal_year                    2001
_chemical_formula_moiety         'C16 H22 F N O '
_chemical_formula_sum            'C16 H22 F N O'
_chemical_formula_weight         263.35
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Wed Oct 10 18:42:15 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 100.90(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.855(2)
_cell_length_b                   5.462(2)
_cell_length_c                   17.607(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      25.5
_cell_volume                     741.8(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1337
_diffrn_reflns_theta_full        60.06
_diffrn_reflns_theta_max         60.06
_diffrn_standards_decay_%        0.38
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_Flack   0.5(9)
_refine_ls_extinction_coef       0.11(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1233
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                843
_reflns_number_total             1233
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b107213g.txt
_cod_data_source_block           hagi-57-1
_cod_original_cell_volume        741.7(3)
_cod_original_formula_sum        'C16 H22 F N O '
_cod_database_code               7114711