<i>N</i>-[(2-Chloro-3-quinolyl)methyl]-4-fluoroaniline
Jasinski, Jerry P.; Pek, Albert E.; Chidan Kumar, C. S.; Yathirajan, H. S.; Kumar, Suresh; Acta Crystallographica Section E 66 (2010) o2548–o2549; doi:10.1107/S1600536810036056

data_2227320
_publ_section_title
;
 <i>N</i>-[(2-Chloro-3-quinolyl)methyl]-4-fluoroaniline
;
_journal_coeditor_code           CI5158
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2548
_journal_page_last               o2549
_journal_paper_doi               10.1107/S1600536810036056
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H12 Cl F N2'
_chemical_formula_moiety         'C16 H12 Cl F N2'
_chemical_formula_sum            'C16 H12 Cl F N2'
_chemical_formula_weight         286.73
_chemical_name_systematic
;
<i>N</i>-[(2-Chloro-3-quinolyl)methyl]-4-fluoroaniline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.7040(10)
_cell_angle_beta                 74.4680(10)
_cell_angle_gamma                75.4450(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3661(8)
_cell_length_b                   8.8967(9)
_cell_length_c                   11.5129(12)
_cell_measurement_reflns_used    5222
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      2.49
_cell_volume                     667.25(12)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8162
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.41
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.2404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                3633
_reflns_number_total             3930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5158.cif
_cod_data_source_block           I
_cod_database_code               2227320
_cod_database_fobs_code          2227320