Crystal structure of 1-[(2<i>S</i>*,4<i>R</i>*)-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
Pradeep, P. S.; Naveen, S.; Kumara, M. N.; Mahadevan, K. M.; Lokanath, N. K.; Acta Crystallographica Section E 70 (2014) 153–156; doi:10.1107/S1600536814019254

data_2240739
_publ_section_title
;
 Crystal structure of
 1-[(2<i>S</i>*,4<i>R</i>*)-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
;
_journal_coeditor_code           SU2767
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              153
_journal_page_last               156
_journal_paper_doi               10.1107/S1600536814019254
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C14 H17 F N2 O'
_chemical_formula_sum            'C14 H17 F N2 O'
_chemical_formula_weight         248.30
_chemical_name_systematic
1-[(2<i>S</i>,4<i>R</i>)-6-Fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
_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           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 111.569(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3414(3)
_cell_length_b                   9.1909(3)
_cell_length_c                   12.6799(4)
_cell_measurement_reflns_used    2009
_cell_measurement_temperature    100
_cell_measurement_theta_max      64.40
_cell_measurement_theta_min      4.48
_cell_volume                     1229.17(7)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
PLATON (Spek, 2009), Mercury (Macrae <i>et al.</i>, 2008) and
publCIF
(Westrip, 2010)'
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8574
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.40
_diffrn_reflns_theta_max         64.40
_diffrn_reflns_theta_min         4.48
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                1488
_reflns_number_total             2009
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2767sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240739
_cod_database_fobs_code          2240739