<i>tert</i>-Butyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidine-1-carboxylate
Gonçalves, Raoni S. B.; de Souza, Marcus V. N.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) o3315–o3316; doi:10.1107/S1600536811047726

data_2232722
_publ_section_title
;
 <i>tert</i>-Butyl
 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidine-1-carboxylate
;
_journal_coeditor_code           HB6499
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3315
_journal_page_last               o3316
_journal_paper_doi               10.1107/S1600536811047726
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H24 F6 N2 O3'
_chemical_formula_moiety         'C22 H24 F6 N2 O3'
_chemical_formula_sum            'C22 H24 F6 N2 O3'
_chemical_formula_weight         478.43
_chemical_name_systematic
;
<i>tert</i>-Butyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-
yl](hydroxy)methyl}piperidine-1-carboxylate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.888(3)
_cell_length_b                   10.696(3)
_cell_length_c                   21.158(5)
_cell_measurement_reflns_used    2676
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.3
_cell_measurement_theta_min      21.7
_cell_volume                     2237.7(11)
_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 22.2222
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'AFC11 (Right): Eulerian 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn944+'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10899
_diffrn_reflns_theta_full        66.51
_diffrn_reflns_theta_max         66.51
_diffrn_reflns_theta_min         4.94
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_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    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.441
_refine_ls_abs_structure_details 'Flack (1983), 1532 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.08(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0998P)^2^+0.2114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                3640
_reflns_number_total             3722
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6499.cif
_cod_data_source_block           I
_cod_original_cell_volume        2237.7(10)
_cod_database_code               2232722
_cod_database_fobs_code          2232722