Weak intermolecular interactions in 11-chloro-2,3,4,5-tetrahydro-1<i>H</i>-cyclohepta[<i>b</i>]quinoline
Novaković, Sladjana B.; Vitorović-Todorović, Maja D.; Bogdanović, Goran A.; Drakulić, Branko J.; Acta Crystallographica Section C 64 (2008) o502–o504; doi:10.1107/S0108270108022221

data_2016777
_publ_section_title
;
 Weak intermolecular interactions in
 11-chloro-2,3,4,5-tetrahydro-1<i>H</i>-cyclohepta[<i>b</i>]quinoline
;
_journal_coeditor_code           SK3246
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o502
_journal_page_last               o504
_journal_paper_doi               10.1107/S0108270108022221
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H14 Cl N'
_chemical_formula_moiety         'C14 H14 Cl N'
_chemical_formula_sum            'C14 H14 Cl N'
_chemical_formula_weight         231.71
_chemical_name_systematic
;
11-chloro-2,3,4,5-tetrahydro-1<i>H</i>-cyclohepta[<i>b</i>]quinoline
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.50(2)
_cell_angle_beta                 95.32(3)
_cell_angle_gamma                113.86(3)
_cell_formula_units_Z            2
_cell_length_a                   8.213(2)
_cell_length_b                   8.727(2)
_cell_length_c                   9.042(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.20
_cell_measurement_theta_min      11.46
_cell_volume                     589.4(3)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2548
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0537P)^2^+0.133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                2003
_reflns_number_total             2309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3246.cif
_cod_data_source_block           I
_cod_database_code               2016777
_cod_database_fobs_code          2016777