Benzyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidine-1-carboxylate
de Souza, Marcus V. N.; Gonçalves, Raoni S. B.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) o3313–o3314; doi:10.1107/S1600536811047738

data_2232721
_publ_section_title
;
 Benzyl
 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidine-1-carboxylate
;
_journal_coeditor_code           HB6498
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3313
_journal_page_last               o3314
_journal_paper_doi               10.1107/S1600536811047738
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H22 F6 N2 O3'
_chemical_formula_moiety         'C25 H22 F6 N2 O3'
_chemical_formula_sum            'C25 H22 F6 N2 O3'
_chemical_formula_weight         512.45
_chemical_name_systematic
;
Benzyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidine-1-
carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.999(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7793(5)
_cell_length_b                   13.9970(7)
_cell_length_c                   13.2188(9)
_cell_measurement_reflns_used    8584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2221.9(2)
_computing_cell_refinement       '<i>CrystalClear-SM Expert</i> (Rigaku, 2011)'
_computing_data_collection       '<i>CrystalClear-SM Expert</i> (Rigaku, 2011)'
_computing_data_reduction        '<i>CrystalClear-SM Expert</i> (Rigaku, 2011)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10271
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear-SM Expert</i>; Rigaku, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.9076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                4132
_reflns_number_total             5060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6498.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232721
_cod_database_fobs_code          2232721