6-Fluoro-4-methyl-2-(3-pyridyl)-1,2,3,4-tetrahydroquinoline
Vizcaya, Luis A.; Mora, Asiloé J.; Vargas, Leonor Y.; Kouznetsov, Vladimir V.; Bahsas, Ali; Acta Crystallographica Section E 63 (2007) o2914–o2914; doi:10.1107/S1600536807022222

data_2213899
_publ_section_title
;
 6-Fluoro-4-methyl-2-(3-pyridyl)-1,2,3,4-tetrahydroquinoline
;
_journal_coeditor_code           LX2006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2914
_journal_page_last               o2914
_journal_paper_doi               10.1107/S1600536807022222
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H15 F N2'
_chemical_formula_moiety         'C15 H15 F N2'
_chemical_formula_sum            'C15 H15 F N2'
_chemical_formula_weight         242.29
_chemical_melting_point          .387E-305
_chemical_name_systematic
;
6-Fluoro-4-methyl-2-(3-pyridyl)-1,2,3,4-tetrahydroquinoline
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2219(7)
_cell_length_b                   8.5208(2)
_cell_length_c                   18.1612(7)
_cell_measurement_reflns_used    3048
_cell_measurement_temperature    120
_cell_measurement_theta_max      42.65
_cell_measurement_theta_min      9.08
_cell_volume                     2510.31(16)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material
'PLATON (Spek, 2003) and publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.0
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'double crystal Si'
_diffrn_radiation_source         'Beam line ID-11 ESRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.50915
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23667
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        22.06
_diffrn_reflns_theta_max         22.06
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.041
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.387
_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     167
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0761P)^2^+1.7041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                3706
_reflns_number_total             4099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2006.cif
_cod_data_source_block           I
_cod_database_code               2213899
_cod_database_fobs_code          2213899