8-{1-[(4'-Fluoro-[1,1'-biphenyl]-4-yl)methyl]piperidin-4-yl}-3,4-dihydroquinolin-2(1<i>H</i>)-one chloroform 0.25-solvate
Ullah, Nisar; Stoeckli-Evans, Helen; Acta Crystallographica Section E 70 (2014) o103–o104; doi:10.1107/S160053681303448X

data_2238972
_publ_section_title
;
 8-{1-[(4'-Fluoro-[1,1'-biphenyl]-4-yl)methyl]piperidin-4-yl}-3,4-dihydroquinolin-2(1<i>H</i>)-one
 chloroform 0.25-solvate
;
_journal_coeditor_code           LR2120
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o103
_journal_page_last               o104
_journal_paper_doi               10.1107/S160053681303448X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C27 H27 F N2 O, 0.25C H Cl3'
_chemical_formula_moiety         'C27 H27 F N2 O, 0.25(C H Cl3)'
_chemical_formula_sum            'C27.25 H27.25 Cl0.75 F N2 O'
_chemical_formula_weight         444.35
_chemical_name_systematic
'8-{1-[(4'-Fluoro-[1,1'-biphenyl]-4-yl)methyl]piperidin-4-yl}-3,4-dihydroquinolin-2(1<i>H</i>)-one chloroform 0.25-solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.206(9)
_cell_angle_beta                 87.563(9)
_cell_angle_gamma                83.976(9)
_cell_formula_units_Z            4
_cell_length_a                   7.6955(8)
_cell_length_b                   16.618(2)
_cell_length_c                   18.224(2)
_cell_measurement_reflns_used    8114
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      1.53
_cell_volume                     2276.1(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27043
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.693
_diffrn_reflns_theta_min         1.530
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       rod
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.604
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.692
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.692
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                3481
_reflns_number_total             8614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2120sup1.cif
_cod_data_source_block           I
_cod_database_code               2238972
_cod_database_fobs_code          2238972
_shelx_hkl_checksum              79687
_shelx_res_checksum              7305
_shelxl_version_number           2.013