Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies
Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620006873

data_2108633
_publ_section_title
;
 Evaluation of fluorine-mediated intermolecular interactions in
 tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and
 computational studies
;
_journal_coeditor_code           BM5125SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620006873
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C22 H17 F4 N O'
_chemical_formula_sum            'C22 H17 F4 N O'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method           'WinGX routine CIF_UPDATE'
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   9.590(6)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
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_cell_volume                     1775.9(18)
_computing_cell_refinement
;
        CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection
;
        CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction
;
        CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_exptl_crystal_colour            'clear light colourless'
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_exptl_crystal_description       plate
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_refine_ls_number_reflns         3113
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_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+0.3392P] where P=(Fo^2^+2Fc^2^)/3'
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