Metabolism and hydrophilicity of the polarised 'Janus face' all-<i>cis</i> tetrafluorocyclohexyl ring, a candidate motif for drug discovery.
Rodil, Andrea; Bosisio, Stefano; Ayoup, Mohammed Salah; Quinn, Laura; Cordes, David B.; Slawin, Alexandra M. Z.; Murphy, Cormac D.; Michel, Julien; O'Hagan, David; Chemical science 9 (2018) 3023–3028; doi:10.1039/c8sc00299a

data_1548951
_publ_section_title
;
 Metabolism and hydrophilicity of the polarised 'Janus face'
 all-<i>cis</i> tetrafluorocyclohexyl ring, a candidate motif for drug
 discovery.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              3023
_journal_page_last               3028
_journal_paper_doi               10.1039/c8sc00299a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C12 H14 F2 O'
_chemical_formula_sum            'C12 H14 F2 O'
_chemical_formula_weight         212.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-11-30
_audit_creation_method           'by CrystalStructure 4.2'
_audit_update_record
;
2018-01-16 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.469(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   13.5173(3)
_cell_length_b                   5.57303(15)
_cell_length_c                   27.4909(9)
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    125
_cell_measurement_theta_max      73.85
_cell_measurement_theta_min      3.66
_cell_volume                     2070.88(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22453
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         75.614
_diffrn_reflns_theta_min         3.215
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4191
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.1282
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4485
_refine_ls_wR_factor_ref         0.4562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3710
_reflns_number_total             4191
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8sc00299a2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 1548949--1548953.cif.'
_cod_database_code               1548951
_shelx_res_checksum              68199